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

C24H23ClN2O3S — CID 53091394

IUPACN-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C24H23ClN2O3S/c1-17-6-4-11-22(12-17)31(29,30)27-16-20-9-3-2-8-19(20)14-23(27)24(28)26-15-18-7-5-10-21(25)13-18/h2-13,23H,14-16H2,1H3,(H,26,28)
InChIKeyURLBPJYJDJXNJO-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.08
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53091394) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53091394
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2cccc(Cl)c2)c1
InChIInChI=1S/C24H23ClN2O3S/c1-17-6-4-11-22(12-17)31(29,30)27-16-20-9-3-2-8-19(20)14-23(27)24(28)26-15-18-7-5-10-21(25)13-18/h2-13,23H,14-16H2,1H3,(H,26,28)
InChIKeyURLBPJYJDJXNJO-UHFFFAOYSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 155157670
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
(3R)-2-(benzenesulfonyl)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484646
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53091394) is N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2cccc(Cl)c2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is URLBPJYJDJXNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-17-6-4-11-22(12-17)31(29,30)27-16-20-9-3-2-8-19(20)14-23(27)24(28)26-15-18-7-5-10-21(25)13-18/h2-13,23H,14-16H2,1H3,(H,26,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53091394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).