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

C23H21ClN2O3S — CID 16930119

IUPAC4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-16-2-10-22(11-3-16)30(28,29)26-13-12-17-6-9-21(14-19(17)15-26)25-23(27)18-4-7-20(24)8-5-18/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyMQKPLZSNVDLVDN-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.65
Rot. Bonds4

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

4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16930119) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16930119
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C2)cc1
InChIInChI=1S/C23H21ClN2O3S/c1-16-2-10-22(11-3-16)30(28,29)26-13-12-17-6-9-21(14-19(17)15-26)25-23(27)18-4-7-20(24)8-5-18/h2-11,14H,12-13,15H2,1H3,(H,25,27)
InChIKeyMQKPLZSNVDLVDN-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

2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
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
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140
5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16930119) is 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(Cl)cc4)cc3C2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is MQKPLZSNVDLVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-16-2-10-22(11-3-16)30(28,29)26-13-12-17-6-9-21(14-19(17)15-26)25-23(27)18-4-7-20(24)8-5-18/h2-11,14H,12-13,15H2,1H3,(H,25,27).
What are the key properties of 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
4-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 4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16930119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).