3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide

C17H18N2O3S — CID 110678059

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C17H18N2O3S/c1-12-8-15(10-16(9-12)23(18,21)22)17(20)19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-10H,6-7,11H2,1H3,(H2,18,21,22)
InChIKeyFXALMHMQNPQHSM-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.84
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide (PubChem CID 110678059) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
PubChem CID110678059
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide
SMILESCc1cc(C(=O)N2CCc3ccccc3C2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C17H18N2O3S/c1-12-8-15(10-16(9-12)23(18,21)22)17(20)19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-10H,6-7,11H2,1H3,(H2,18,21,22)
InChIKeyFXALMHMQNPQHSM-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-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
3-methyl-5-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 110678070
3-(4-benzylpiperazine-1-carbonyl)-5-methylbenzenesulfonamide
CID 110678069
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 104852751
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide (CID 110678059) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide is Cc1cc(C(=O)N2CCc3ccccc3C2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide?
The InChIKey is FXALMHMQNPQHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-8-15(10-16(9-12)23(18,21)22)17(20)19-7-6-13-4-2-3-5-14(13)11-19/h2-5,8-10H,6-7,11H2,1H3,(H2,18,21,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide 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 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 110678059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).