(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H36ClN3O3S — CID 52518504

IUPAC(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C24H36ClN3O3S/c1-4-27-13-11-19(12-14-27)26(3)24(29)22-16-18-7-5-6-8-21(18)28(22)32(30,31)23-10-9-17(2)15-20(23)25/h9-10,15,18-19,21-22H,4-8,11-14,16H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyDDUZAMCARNMKPS-COPCDDAFSA-N
MW482.09 g/mol
LogP3.91
Rot. Bonds5

About (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 52518504) has the molecular formula C24H36ClN3O3S and a molecular weight of 482.09 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID52518504
Molecular FormulaC24H36ClN3O3S
Molecular Weight482.09 g/mol
Exact Mass481.22
IUPAC Name(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C24H36ClN3O3S/c1-4-27-13-11-19(12-14-27)26(3)24(29)22-16-18-7-5-6-8-21(18)28(22)32(30,31)23-10-9-17(2)15-20(23)25/h9-10,15,18-19,21-22H,4-8,11-14,16H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyDDUZAMCARNMKPS-COPCDDAFSA-N
XLogP3.91
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.09
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55691626
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
1-(2-chloro-4-methylphenyl)sulfonyl-4-(2-chlorophenyl)sulfonylpiperazine
CID 32676595
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305164
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 32680976
1-(4-bromo-2-chlorophenyl)sulfonyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 60700592

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 52518504) is (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1.
What is the InChIKey of (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is DDUZAMCARNMKPS-COPCDDAFSA-N. The full InChI is InChI=1S/C24H36ClN3O3S/c1-4-27-13-11-19(12-14-27)26(3)24(29)22-16-18-7-5-6-8-21(18)28(22)32(30,31)23-10-9-17(2)15-20(23)25/h9-10,15,18-19,21-22H,4-8,11-14,16H2,1-3H3/t18-,21+,22+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 482.09 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(2-chloro-4-methylphenyl)sulfonyl-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 52518504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).