N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

C106H157F3N10O20S5 — CID 159304472

About N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide (PubChem CID 159304472) has the molecular formula C106H157F3N10O20S5 and a molecular weight of 2111.82 g/mol. Its IUPAC name is N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
• PubChem CID: 159304472
• Molecular Formula: C106H157F3N10O20S5
• Molecular Weight: 2111.82 g/mol
• Exact Mass: 2110.03
• IUPAC Name: N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H]1CCCN2CCOc3ccccc3C34CC[C@@H](CC3C4)OCC12.CS(=O)(=O)N[C@H]1CCCN2CCOc3ccccc3C3CCC(F)(CC3)OCC12.CS(=O)(=O)N[C@H]1CCCN2CCOc3ccccc3C3CC[C@@H](OCC12)C(F)(F)C3.[2H]C1([2H])CC2CCC1c1ccccc1OCCN1CCC[C@H](NS(C)(=O)=O)C1CO2.[2H]C12CCC(CC1)c1ccccc1OCCN1CCC[C@H](NS(C)(=O)=O)C1CO2
• InChI: InChI=1S/C22H32N2O4S.C21H30F2N2O4S.C21H31FN2O4S.2C21H32N2O4S/c1-29(25,26)23-19-6-4-10-24-11-12-27-21-7-3-2-5-18(21)22-9-8-17(13-16(22)14-22)28-15-20(19)24;1-30(26,27)24-17-6-4-10-25-11-12-28-19-7-3-2-5-16(19)15-8-9-20(21(22,23)13-15)29-14-18(17)25;1-29(25,26)23-18-6-4-12-24-13-14-27-20-7-3-2-5-17(20)16-8-10-21(22,11-9-16)28-15-19(18)24;2*1-28(24,25)22-19-6-4-12-23-13-14-26-21-7-3-2-5-18(21)16-8-10-17(11-9-16)27-15-20(19)23/h2-3,5,7,16-17,19-20,23H,4,6,8-15H2,1H3;2-3,5,7,15,17-18,20,24H,4,6,8-14H2,1H3;2-3,5,7,16,18-19,23H,4,6,8-15H2,1H3;2*2-3,5,7,16-17,19-20,22H,4,6,8-15H2,1H3/t16?,17-,19-,20?,22?;15?,17-,18?,20+;16?,18-,19?,21?;2*16?,17?,19-,20?/m00000/s1/i;;;17D;8D2
• InChIKey: LBSYZLOOSRUIBE-OBBXRFEBSA-N
• XLogP: 12.85
• TPSA: 339.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.82
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?

The IUPAC name of N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide (CID 159304472) is N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide.

What is the SMILES notation for N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?

The canonical SMILES for N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN2CCOc3ccccc3C34CC[C@@H](CC3C4)OCC12.CS(=O)(=O)N[C@H]1CCCN2CCOc3ccccc3C3CCC(F)(CC3)OCC12.CS(=O)(=O)N[C@H]1CCCN2CCOc3ccccc3C3CC[C@@H](OCC12)C(F)(F)C3.[2H]C1([2H])CC2CCC1c1ccccc1OCCN1CCC[C@H](NS(C)(=O)=O)C1CO2.[2H]C12CCC(CC1)c1ccccc1OCCN1CCC[C@H](NS(C)(=O)=O)C1CO2.

What is the InChIKey of N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?

The InChIKey is LBSYZLOOSRUIBE-OBBXRFEBSA-N. The full InChI is InChI=1S/C22H32N2O4S.C21H30F2N2O4S.C21H31FN2O4S.2C21H32N2O4S/c1-29(25,26)23-19-6-4-10-24-11-12-27-21-7-3-2-5-18(21)22-9-8-17(13-16(22)14-22)28-15-20(19)24;1-30(26,27)24-17-6-4-10-25-11-12-28-19-7-3-2-5-16(19)15-8-9-20(21(22,23)13-15)29-14-18(17)25;1-29(25,26)23-18-6-4-12-24-13-14-27-20-7-3-2-5-17(20)16-8-10-21(22,11-9-16)28-15-19(18)24;2*1-28(24,25)22-19-6-4-12-23-13-14-26-21-7-3-2-5-18(21)16-8-10-17(11-9-16)27-15-20(19)23/h2-3,5,7,16-17,19-20,23H,4,6,8-15H2,1H3;2-3,5,7,15,17-18,20,24H,4,6,8-14H2,1H3;2-3,5,7,16,18-19,23H,4,6,8-15H2,1H3;2*2-3,5,7,16-17,19-20,22H,4,6,8-15H2,1H3/t16?,17-,19-,20?,22?;15?,17-,18?,20+;16?,18-,19?,21?;2*16?,17?,19-,20?/m00000/s1/i;;;17D;8D2.

What are the key properties of N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?

N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide has a molecular weight of 2111.82 g/mol, XLogP of 12.85, 10 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(15S)-19-deuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-21,21-dideuterio-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19R)-20,20-difluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S,19S)-8,18-dioxa-11-azapentacyclo[17.3.2.01,21.02,7.011,16]tetracosa-2,4,6-trien-15-yl]methanesulfonamide;N-[(15S)-19-fluoro-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 159304472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).