2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C18H18F2N2O3S — CID 110644403

IUPAC2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C18H18F2N2O3S/c1-21(2)26(24,25)15-5-3-12-7-8-22(11-14(12)9-15)18(23)13-4-6-16(19)17(20)10-13/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYYZQMRWNUKHWBD-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.41
Rot. Bonds3

About 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110644403) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110644403
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(F)c(F)c1)CC2
InChIInChI=1S/C18H18F2N2O3S/c1-21(2)26(24,25)15-5-3-12-7-8-22(11-14(12)9-15)18(23)13-4-6-16(19)17(20)10-13/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyYYZQMRWNUKHWBD-UHFFFAOYSA-N
XLogP2.41
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
[4-[5-(dimethylsulfamoyl)-1,3-dihydroisoindole-2-carbonyl]-2-formylphenyl]boronic acid
CID 167880311
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
4-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 122162020
N,N-dimethyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644417
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644273

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110644403) is 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccc(F)c(F)c1)CC2.
What is the InChIKey of 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is YYZQMRWNUKHWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c1-21(2)26(24,25)15-5-3-12-7-8-22(11-14(12)9-15)18(23)13-4-6-16(19)17(20)10-13/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110644403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).