(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

C35H35N3O3S — CID 126173071

IUPAC(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
SMILESCc1cccc(C)c1NS(=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/C35H35N3O3S/c1-21-7-6-8-22(2)33(21)38-42(40,41)28-16-14-27(15-17-28)36-35(39)26-13-18-30-29(20-26)31-24-11-12-25(19-24)32(31)34(37-30)23-9-4-3-5-10-23/h3-10,13-18,20,24-25,31-32,34,37-38H,11-12,19H2,1-2H3,(H,36,39)/t24-,25-,31-,32+,34-/m0/s1
InChIKeyGTVYQZCXWGDNGV-ITNNODMQSA-N
MW577.75 g/mol
LogP7.65
Rot. Bonds6

About (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

(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 (PubChem CID 126173071) has the molecular formula C35H35N3O3S and a molecular weight of 577.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126173071
Molecular FormulaC35H35N3O3S
Molecular Weight577.75 g/mol
Exact Mass577.24
IUPAC Name(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
SMILESCc1cccc(C)c1NS(=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/C35H35N3O3S/c1-21-7-6-8-22(2)33(21)38-42(40,41)28-16-14-27(15-17-28)36-35(39)26-13-18-30-29(20-26)31-24-11-12-25(19-24)32(31)34(37-30)23-9-4-3-5-10-23/h3-10,13-18,20,24-25,31-32,34,37-38H,11-12,19H2,1-2H3,(H,36,39)/t24-,25-,31-,32+,34-/m0/s1
InChIKeyGTVYQZCXWGDNGV-ITNNODMQSA-N
XLogP7.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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-[(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
(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,10S,11S,12S)-N,10-diphenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 99727248
(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,11S,12S)-10-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126186788
(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
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,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
N-(4-phenoxyphenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 3360483
(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,10S,11S,12S)-10-phenyl-N-[4-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126271819

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1NS(=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,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?
The InChIKey is GTVYQZCXWGDNGV-ITNNODMQSA-N. The full InChI is InChI=1S/C35H35N3O3S/c1-21-7-6-8-22(2)33(21)38-42(40,41)28-16-14-27(15-17-28)36-35(39)26-13-18-30-29(20-26)31-24-11-12-25(19-24)32(31)34(37-30)23-9-4-3-5-10-23/h3-10,13-18,20,24-25,31-32,34,37-38H,11-12,19H2,1-2H3,(H,36,39)/t24-,25-,31-,32+,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.75 g/mol, XLogP of 7.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126173071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).