2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H24N2O3S — CID 110644519

IUPAC2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)NC(C)C)cc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14(2)21-26(24,25)19-9-8-16-10-11-22(13-18(16)12-19)20(23)17-6-4-15(3)5-7-17/h4-9,12,14,21H,10-11,13H2,1-3H3
InChIKeyZPSQCROGCYWXEG-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644519) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644519
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)NC(C)C)cc3C2)cc1
InChIInChI=1S/C20H24N2O3S/c1-14(2)21-26(24,25)19-9-8-16-10-11-22(13-18(16)12-19)20(23)17-6-4-15(3)5-7-17/h4-9,12,14,21H,10-11,13H2,1-3H3
InChIKeyZPSQCROGCYWXEG-UHFFFAOYSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 38408399
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110618453
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
2-acetyl-N-[(1S)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984534
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644519) is 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)NC(C)C)cc3C2)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is ZPSQCROGCYWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14(2)21-26(24,25)19-9-8-16-10-11-22(13-18(16)12-19)20(23)17-6-4-15(3)5-7-17/h4-9,12,14,21H,10-11,13H2,1-3H3.
What are the key properties of 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 372.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).