2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide

C45H64FN5O10S2 — CID 167145847

About 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide

2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide (PubChem CID 167145847) has the molecular formula C45H64FN5O10S2 and a molecular weight of 918.16 g/mol. Its IUPAC name is 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
• PubChem CID: 167145847
• Molecular Formula: C45H64FN5O10S2
• Molecular Weight: 918.16 g/mol
• Exact Mass: 917.41
• IUPAC Name: 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
• SMILES: CN(CCS(=O)(=O)N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12)CC1Oc2ccccc2C2CCC(CC2)OC[C@H]2[C@@H](NS(=O)(=O)CF)CCCN2C1=O
• InChI: InChI=1S/C45H64FN5O10S2/c1-49(24-25-62(54,55)47-37-10-6-22-50-39(37)27-58-33-18-14-31(15-19-33)35-8-2-4-12-41(35)60-29-44(50)52)26-43-45(53)51-23-7-11-38(48-63(56,57)30-46)40(51)28-59-34-20-16-32(17-21-34)36-9-3-5-13-42(36)61-43/h2-5,8-9,12-13,31-34,37-40,43,47-48H,6-7,10-11,14-30H2,1H3/t31?,32?,33?,34?,37-,38-,39-,40-,43?/m0/s1
• InChIKey: QMMIBTZGSMLHHM-SCWSCWSZSA-N
• XLogP: 4.04
• TPSA: 173.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.16
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?

The IUPAC name of 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide (CID 167145847) is 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide.

What is the SMILES notation for 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?

The canonical SMILES for 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide is CN(CCS(=O)(=O)N[C@H]1CCCN2C(=O)COc3ccccc3C3CCC(CC3)OC[C@@H]12)CC1Oc2ccccc2C2CCC(CC2)OC[C@H]2[C@@H](NS(=O)(=O)CF)CCCN2C1=O.

What is the InChIKey of 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?

The InChIKey is QMMIBTZGSMLHHM-SCWSCWSZSA-N. The full InChI is InChI=1S/C45H64FN5O10S2/c1-49(24-25-62(54,55)47-37-10-6-22-50-39(37)27-58-33-18-14-31(15-19-33)35-8-2-4-12-41(35)60-29-44(50)52)26-43-45(53)51-23-7-11-38(48-63(56,57)30-46)40(51)28-59-34-20-16-32(17-21-34)36-9-3-5-13-42(36)61-43/h2-5,8-9,12-13,31-34,37-40,43,47-48H,6-7,10-11,14-30H2,1H3/t31?,32?,33?,34?,37-,38-,39-,40-,43?/m0/s1.

What are the key properties of 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?

2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide has a molecular weight of 918.16 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide is sourced from PubChem (CID 167145847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).