4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide

C22H21ClN2O2S — CID 2865445

IUPAC4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide
SMILESCC1CC(N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C22H21ClN2O2S/c1-16-15-22(20-9-5-6-10-21(20)24-16)25(18-7-3-2-4-8-18)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,22,24H,15H2,1H3
InChIKeyIBRITAIXYVAHTQ-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.48
Rot. Bonds4

About 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide

4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide (PubChem CID 2865445) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide
PubChem CID2865445
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide
SMILESCC1CC(N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C22H21ClN2O2S/c1-16-15-22(20-9-5-6-10-21(20)24-16)25(18-7-3-2-4-8-18)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,22,24H,15H2,1H3
InChIKeyIBRITAIXYVAHTQ-UHFFFAOYSA-N
XLogP5.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide (CID 2865445) is 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide is CC1CC(N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide?
The InChIKey is IBRITAIXYVAHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-16-15-22(20-9-5-6-10-21(20)24-16)25(18-7-3-2-4-8-18)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,22,24H,15H2,1H3.
What are the key properties of 4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide?
4-chloro-N-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide has a molecular weight of 412.94 g/mol, XLogP of 5.48, 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-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2865445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).