N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H26N2O3S — CID 18884771

IUPACN-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-19-12-14-23(15-13-19)31(29,30)27-18-22-11-7-6-10-21(22)16-24(27)25(28)26(2)17-20-8-4-3-5-9-20/h3-15,24H,16-18H2,1-2H3
InChIKeySVEBGVOYSZDATN-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.77
Rot. Bonds5

About N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 18884771) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID18884771
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-19-12-14-23(15-13-19)31(29,30)27-18-22-11-7-6-10-21(22)16-24(27)25(28)26(2)17-20-8-4-3-5-9-20/h3-15,24H,16-18H2,1-2H3
InChIKeySVEBGVOYSZDATN-UHFFFAOYSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2321362
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3R)-2-[4-[4-(dimethylamino)phenyl]phenyl]sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11797863
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55344197
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3S)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013458
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 18884771) is N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SVEBGVOYSZDATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-19-12-14-23(15-13-19)31(29,30)27-18-22-11-7-6-10-21(22)16-24(27)25(28)26(2)17-20-8-4-3-5-9-20/h3-15,24H,16-18H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 18884771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).