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

C23H22N2O3S — CID 2975267

IUPACN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C23H22N2O3S/c1-17-6-12-22(13-7-17)29(27,28)24-21-10-8-19(9-11-21)23(26)25-15-14-18-4-2-3-5-20(18)16-25/h2-13,24H,14-16H2,1H3
InChIKeySJFJFIPLPYWPAS-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.99
Rot. Bonds4

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

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 2975267) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID2975267
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C23H22N2O3S/c1-17-6-12-22(13-7-17)29(27,28)24-21-10-8-19(9-11-21)23(26)25-15-14-18-4-2-3-5-20(18)16-25/h2-13,24H,14-16H2,1H3
InChIKeySJFJFIPLPYWPAS-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
3,4-dichloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 16573557
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-phenylbenzenesulfonamide
CID 41265423
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944293
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2988153
N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 30832859

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide (CID 2975267) is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is SJFJFIPLPYWPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-17-6-12-22(13-7-17)29(27,28)24-21-10-8-19(9-11-21)23(26)25-15-14-18-4-2-3-5-20(18)16-25/h2-13,24H,14-16H2,1H3.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2975267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).