2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C23H21ClN2O3S — CID 16930176

IUPAC2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-16-6-10-20(11-7-16)30(28,29)26-13-12-17-8-9-19(14-18(17)15-26)25-23(27)21-4-2-3-5-22(21)24/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyRWQFQFOMVYRQJU-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.65
Rot. Bonds4

About 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16930176) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16930176
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-16-6-10-20(11-7-16)30(28,29)26-13-12-17-8-9-19(14-18(17)15-26)25-23(27)21-4-2-3-5-22(21)24/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyRWQFQFOMVYRQJU-UHFFFAOYSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
CID 16930774
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930498
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16930176) is 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccccc4Cl)cc3C2)cc1.
What is the InChIKey of 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is RWQFQFOMVYRQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-16-6-10-20(11-7-16)30(28,29)26-13-12-17-8-9-19(14-18(17)15-26)25-23(27)21-4-2-3-5-22(21)24/h2-11,14H,12-13,15H2,1H3,(H,25,27).
What are the key properties of 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 440.95 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16930176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).