N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide

C24H25ClN2O2S — CID 56966429

IUPACN-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C3CC(C)(C)c4cc(Cl)ccc4N3)c2)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-16-7-10-20(11-8-16)30(28,29)27-19-6-4-5-17(13-19)23-15-24(2,3)21-14-18(25)9-12-22(21)26-23/h4-14,23,26-27H,15H2,1-3H3
InChIKeyXMABLGXGFYENDK-UHFFFAOYSA-N
MW441.00 g/mol
LogP6.28
Rot. Bonds4

About N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide

N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 56966429) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID56966429
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC NameN-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C3CC(C)(C)c4cc(Cl)ccc4N3)c2)cc1
InChIInChI=1S/C24H25ClN2O2S/c1-16-7-10-20(11-8-16)30(28,29)27-19-6-4-5-17(13-19)23-15-24(2,3)21-14-18(25)9-12-22(21)26-23/h4-14,23,26-27H,15H2,1-3H3
InChIKeyXMABLGXGFYENDK-UHFFFAOYSA-N
XLogP6.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 56966429) is N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C3CC(C)(C)c4cc(Cl)ccc4N3)c2)cc1.
What is the InChIKey of N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is XMABLGXGFYENDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-16-7-10-20(11-8-16)30(28,29)27-19-6-4-5-17(13-19)23-15-24(2,3)21-14-18(25)9-12-22(21)26-23/h4-14,23,26-27H,15H2,1-3H3.
What are the key properties of N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 441.00 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-4,4-dimethyl-2,3-dihydro-1H-quinolin-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 56966429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).