2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H22N2O4S — CID 53091295

IUPAC2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H22N2O4S/c1-29-20-11-7-10-19(15-20)24-23(26)22-14-17-8-5-6-9-18(17)16-25(22)30(27,28)21-12-3-2-4-13-21/h2-13,15,22H,14,16H2,1H3,(H,24,26)
InChIKeySVOPMMZPVMDQNY-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.45
Rot. Bonds5

About 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53091295) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53091295
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H22N2O4S/c1-29-20-11-7-10-19(15-20)24-23(26)22-14-17-8-5-6-9-18(17)16-25(22)30(27,28)21-12-3-2-4-13-21/h2-13,15,22H,14,16H2,1H3,(H,24,26)
InChIKeySVOPMMZPVMDQNY-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-(benzenesulfonyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075317
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
2-(2,5-dimethoxyphenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2970176
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
(3S)-2-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075439
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22581828

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53091295) is 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SVOPMMZPVMDQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-29-20-11-7-10-19(15-20)24-23(26)22-14-17-8-5-6-9-18(17)16-25(22)30(27,28)21-12-3-2-4-13-21/h2-13,15,22H,14,16H2,1H3,(H,24,26).
What are the key properties of 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53091295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).