(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide

C20H28N2O3S — CID 11143314

IUPAC(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C=C[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H28N2O3S/c1-4-21(5-2)20(23)17-8-11-19-16(14-17)12-13-22(19)26(24,25)18-9-6-15(3)7-10-18/h6-11,16-17,19H,4-5,12-14H2,1-3H3/t16-,17+,19+/m1/s1
InChIKeyMRVWKAUCJAEYJB-AOIWGVFYSA-N
MW376.52 g/mol
LogP2.82
Rot. Bonds5

About (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide

(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide (PubChem CID 11143314) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide.

Molecular Properties

Compound Name(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide
PubChem CID11143314
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide
SMILESCCN(CC)C(=O)[C@H]1C=C[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H28N2O3S/c1-4-21(5-2)20(23)17-8-11-19-16(14-17)12-13-22(19)26(24,25)18-9-6-15(3)7-10-18/h6-11,16-17,19H,4-5,12-14H2,1-3H3/t16-,17+,19+/m1/s1
InChIKeyMRVWKAUCJAEYJB-AOIWGVFYSA-N
XLogP2.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 563071
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CID 71602411
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
N-tert-butyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1007879
4-(3-oxo-3-piperidin-1-ylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 1090373
(4-Methylpiperidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 1539823
N-cyclopentyl-3-{4-[(ethylamino)sulfonyl]phenyl}propanamide
CID 2222560

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide?
The IUPAC name of (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide (CID 11143314) is (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide.
What is the SMILES notation for (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide?
The canonical SMILES for (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide is CCN(CC)C(=O)[C@H]1C=C[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide?
The InChIKey is MRVWKAUCJAEYJB-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-4-21(5-2)20(23)17-8-11-19-16(14-17)12-13-22(19)26(24,25)18-9-6-15(3)7-10-18/h6-11,16-17,19H,4-5,12-14H2,1-3H3/t16-,17+,19+/m1/s1.
What are the key properties of (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide?
(3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide has a molecular weight of 376.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-N,N-diethyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,7a-hexahydroindole-5-carboxamide is sourced from PubChem (CID 11143314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).