(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C16H23N3O3S — CID 40874748

IUPAC(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C16H23N3O3S/c17-23(21,22)15-7-5-14(6-8-15)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H,18,20)(H2,17,21,22)/t12-,13+/m0/s1
InChIKeyRBCKBPBATLTPKP-QWHCGFSZSA-N
MW337.44 g/mol
LogP2.38
Rot. Bonds2

About (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 40874748) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID40874748
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C16H23N3O3S/c17-23(21,22)15-7-5-14(6-8-15)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H,18,20)(H2,17,21,22)/t12-,13+/m0/s1
InChIKeyRBCKBPBATLTPKP-QWHCGFSZSA-N
XLogP2.38
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
(3S,5S)-3,5-dimethyl-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 40794398
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
4-[(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 55647465
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
(3R)-N-(4-bromophenyl)-3-sulfamoylpyrrolidine-1-carboxamide
CID 96542782
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-(4-sulfamoylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 24651018
N-(4-sulfamoylphenyl)thiane-2-carboxamide
CID 80595906
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 40874748) is (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is NS(=O)(=O)c1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RBCKBPBATLTPKP-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O3S/c17-23(21,22)15-7-5-14(6-8-15)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H,18,20)(H2,17,21,22)/t12-,13+/m0/s1.
What are the key properties of (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 40874748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).