N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

C21H31N3O4S — CID 156687861

IUPACN-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN2C(=O)CNc3ccccc3C3CCC(CC3)OCC12
InChIInChI=1S/C21H31N3O4S/c1-29(26,27)23-19-7-4-12-24-20(19)14-28-16-10-8-15(9-11-16)17-5-2-3-6-18(17)22-13-21(24)25/h2-3,5-6,15-16,19-20,22-23H,4,7-14H2,1H3/t15?,16?,19-,20?/m0/s1
InChIKeyOMPYCTRKFYTHSW-PUFPBPQXSA-N
MW421.56 g/mol
LogP2.06
Rot. Bonds2

About N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide (PubChem CID 156687861) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
PubChem CID156687861
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN2C(=O)CNc3ccccc3C3CCC(CC3)OCC12
InChIInChI=1S/C21H31N3O4S/c1-29(26,27)23-19-7-4-12-24-20(19)14-28-16-10-8-15(9-11-16)17-5-2-3-6-18(17)22-13-21(24)25/h2-3,5-6,15-16,19-20,22-23H,4,7-14H2,1H3/t15?,16?,19-,20?/m0/s1
InChIKeyOMPYCTRKFYTHSW-PUFPBPQXSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
The IUPAC name of N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide (CID 156687861) is N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide.
What is the SMILES notation for N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
The canonical SMILES for N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN2C(=O)CNc3ccccc3C3CCC(CC3)OCC12.
What is the InChIKey of N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
The InChIKey is OMPYCTRKFYTHSW-PUFPBPQXSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-29(26,27)23-19-7-4-12-24-20(19)14-28-16-10-8-15(9-11-16)17-5-2-3-6-18(17)22-13-21(24)25/h2-3,5-6,15-16,19-20,22-23H,4,7-14H2,1H3/t15?,16?,19-,20?/m0/s1.
What are the key properties of N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 156687861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).