4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide

C23H21ClN2O3S — CID 2228314

IUPAC4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-25(30(28,29)22-12-8-20(24)9-13-22)21-10-6-18(7-11-21)23(27)26-15-14-17-4-2-3-5-19(17)16-26/h2-13H,14-16H2,1H3
InChIKeyBBNHVOTURWDZFA-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.36
Rot. Bonds4

About 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide

4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 2228314) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
PubChem CID2228314
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-25(30(28,29)22-12-8-20(24)9-13-22)21-10-6-18(7-11-21)23(27)26-15-14-17-4-2-3-5-19(17)16-26/h2-13H,14-16H2,1H3
InChIKeyBBNHVOTURWDZFA-UHFFFAOYSA-N
XLogP4.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.36
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
N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 4275208
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 39137440
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
N-methyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1107832
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide (CID 2228314) is 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide is CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is BBNHVOTURWDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-25(30(28,29)22-12-8-20(24)9-13-22)21-10-6-18(7-11-21)23(27)26-15-14-17-4-2-3-5-19(17)16-26/h2-13H,14-16H2,1H3.
What are the key properties of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide?
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 440.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 2228314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).