(1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C34H33N3O3S — CID 126188816

About (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126188816) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126188816
• Molecular Formula: C34H33N3O3S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.22
• IUPAC Name: (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)[C@@H]3[C@H]5CC[C@@H](C5)[C@H]3[C@@H](c3ccccc3)N4)cc2)cc1
• InChI: InChI=1S/C34H33N3O3S/c1-21-7-12-27(13-8-21)37-41(39,40)28-16-14-26(15-17-28)35-34(38)25-11-18-30-29(20-25)31-23-9-10-24(19-23)32(31)33(36-30)22-5-3-2-4-6-22/h2-8,11-18,20,23-24,31-33,36-37H,9-10,19H2,1H3,(H,35,38)/t23-,24-,31-,32+,33+/m0/s1
• InChIKey: MJQXRFUGHZHUJS-IYYQOIGVSA-N
• XLogP: 7.34
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The IUPAC name of (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126188816) is (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)[C@@H]3[C@H]5CC[C@@H](C5)[C@H]3[C@@H](c3ccccc3)N4)cc2)cc1.

What is the InChIKey of (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is MJQXRFUGHZHUJS-IYYQOIGVSA-N. The full InChI is InChI=1S/C34H33N3O3S/c1-21-7-12-27(13-8-21)37-41(39,40)28-16-14-26(15-17-28)35-34(38)25-11-18-30-29(20-25)31-23-9-10-24(19-23)32(31)33(36-30)22-5-3-2-4-6-22/h2-8,11-18,20,23-24,31-33,36-37H,9-10,19H2,1H3,(H,35,38)/t23-,24-,31-,32+,33+/m0/s1.

What are the key properties of (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

(1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 563.72 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10S,11R,12S)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126188816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).