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

C17H18N2O3S — CID 110294064

IUPAC2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(C(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-2-4-14(5-3-12)17(20)19-9-8-13-6-7-16(23(18,21)22)10-15(13)11-19/h2-7,10H,8-9,11H2,1H3,(H2,18,21,22)
InChIKeyPXZBMROZPWIOFP-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.84
Rot. Bonds2

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

2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110294064) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110294064
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1ccc(C(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-2-4-14(5-3-12)17(20)19-9-8-13-6-7-16(23(18,21)22)10-15(13)11-19/h2-7,10H,8-9,11H2,1H3,(H2,18,21,22)
InChIKeyPXZBMROZPWIOFP-UHFFFAOYSA-N
XLogP1.84
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
CID 110678059
2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294128
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294059
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110294064) is 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1ccc(C(=O)N2CCc3ccc(S(N)(=O)=O)cc3C2)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is PXZBMROZPWIOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-2-4-14(5-3-12)17(20)19-9-8-13-6-7-16(23(18,21)22)10-15(13)11-19/h2-7,10H,8-9,11H2,1H3,(H2,18,21,22).
What are the key properties of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 330.41 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110294064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).