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

C34H32ClN3O3S — CID 126181839

IUPAC(1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1
InChIInChI=1S/C34H32ClN3O3S/c1-20-7-11-25(35)19-30(20)38-42(40,41)27-14-12-26(13-15-27)36-34(39)24-10-16-29-28(18-24)31-22-8-9-23(17-22)32(31)33(37-29)21-5-3-2-4-6-21/h2-7,10-16,18-19,22-23,31-33,37-38H,8-9,17H2,1H3,(H,36,39)/t22-,23-,31-,32+,33+/m0/s1
InChIKeyZPUZSYNPMBORNZ-ZWEKEROUSA-N
MW598.17 g/mol
LogP8.00
Rot. Bonds6

About (1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-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-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126181839) has the molecular formula C34H32ClN3O3S and a molecular weight of 598.17 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-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-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
PubChem CID126181839
Molecular FormulaC34H32ClN3O3S
Molecular Weight598.17 g/mol
Exact Mass597.19
IUPAC Name(1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1
InChIInChI=1S/C34H32ClN3O3S/c1-20-7-11-25(35)19-30(20)38-42(40,41)27-14-12-26(13-15-27)36-34(39)24-10-16-29-28(18-24)31-22-8-9-23(17-22)32(31)33(37-29)21-5-3-2-4-6-21/h2-7,10-16,18-19,22-23,31-33,37-38H,8-9,17H2,1H3,(H,36,39)/t22-,23-,31-,32+,33+/m0/s1
InChIKeyZPUZSYNPMBORNZ-ZWEKEROUSA-N
XLogP8.00
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,2R,10R,11R,12S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126173071
(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
(1S,2R,10S,11R,12S)-N-(4-chloro-2-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126185016
(1S,2R,10S,11R,12S)-N-(4-acetamidophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126178460
(1S,2R,10R,11R,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124786220
(1S,2R,10R,11R,12S)-10-phenyl-N-(4-propan-2-ylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124774072
methyl 4-[[(1S,2R,10S,11S,12S)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carbonyl]amino]benzoate
CID 126118583
(1S,2R,10R,11S,12S)-N-(3-methylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126129638
(1S,2R,10R,11S,12S)-N-(4-butylphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126264965
(1S,2R,10R,11S,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 124719454
(1R,2S,10S,11R,12S)-N-(2-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 1304411
(1S,2R,10R,11S,12S)-N-(2,3-dichlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126273311

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-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-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126181839) is (1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-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-[(5-chloro-2-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-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@@H](c2ccccc2)N3)cc1.
What is the InChIKey of (1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-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 ZPUZSYNPMBORNZ-ZWEKEROUSA-N. The full InChI is InChI=1S/C34H32ClN3O3S/c1-20-7-11-25(35)19-30(20)38-42(40,41)27-14-12-26(13-15-27)36-34(39)24-10-16-29-28(18-24)31-22-8-9-23(17-22)32(31)33(37-29)21-5-3-2-4-6-21/h2-7,10-16,18-19,22-23,31-33,37-38H,8-9,17H2,1H3,(H,36,39)/t22-,23-,31-,32+,33+/m0/s1.
What are the key properties of (1S,2R,10S,11R,12S)-N-[4-[(5-chloro-2-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-[(5-chloro-2-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 598.17 g/mol, XLogP of 8.00, 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-[(5-chloro-2-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 126181839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).