(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C27H22ClN3O4S — CID 100769761

IUPAC(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESC[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc5c(c4)N(S(=O)(=O)c4ccc(Cl)cc4)CC5)cn1c23
InChIInChI=1S/C27H22ClN3O4S/c1-16-13-18-3-2-4-22-25(18)30(16)15-23(26(22)32)27(33)29-20-8-5-17-11-12-31(24(17)14-20)36(34,35)21-9-6-19(28)7-10-21/h2-10,14-16H,11-13H2,1H3,(H,29,33)/t16-/m0/s1
InChIKeyXWGLCUZKQSUSBU-INIZCTEOSA-N
MW520.01 g/mol
LogP4.78
Rot. Bonds4

About (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 100769761) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID100769761
Molecular FormulaC27H22ClN3O4S
Molecular Weight520.01 g/mol
Exact Mass519.10
IUPAC Name(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESC[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc5c(c4)N(S(=O)(=O)c4ccc(Cl)cc4)CC5)cn1c23
InChIInChI=1S/C27H22ClN3O4S/c1-16-13-18-3-2-4-22-25(18)30(16)15-23(26(22)32)27(33)29-20-8-5-17-11-12-31(24(17)14-20)36(34,35)21-9-6-19(28)7-10-21/h2-10,14-16H,11-13H2,1H3,(H,29,33)/t16-/m0/s1
InChIKeyXWGLCUZKQSUSBU-INIZCTEOSA-N
XLogP4.78
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide with MolForge

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878787
(2R)-N-(4-carbamoylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878901
1-(4-chlorophenyl)sulfonyl-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2,3-dihydroindole-5-carboxamide
CID 100765353
N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 133197655
2-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 133158987
(2R)-N,2-dimethyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 93046289
2,4-dichloro-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]benzamide
CID 1010318
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 100799321
(2S)-N-(2-bromophenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878876
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801670
N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-1-methylbenzimidazole-5-carboxamide
CID 100775711
butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate
CID 92878828

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 100769761) is (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc5c(c4)N(S(=O)(=O)c4ccc(Cl)cc4)CC5)cn1c23.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is XWGLCUZKQSUSBU-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-16-13-18-3-2-4-22-25(18)30(16)15-23(26(22)32)27(33)29-20-8-5-17-11-12-31(24(17)14-20)36(34,35)21-9-6-19(28)7-10-21/h2-10,14-16H,11-13H2,1H3,(H,29,33)/t16-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
(2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 520.01 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-6-yl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 100769761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).