2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide

C21H21ClN2O2S — CID 166215305

IUPAC2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide
SMILESCCN(Cc1cccc(-c2ccncc2)c1)S(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-3-24(27(25,26)21-8-7-16(2)13-20(21)22)15-17-5-4-6-19(14-17)18-9-11-23-12-10-18/h4-14H,3,15H2,1-2H3
InChIKeyDHPDVMLUOCFKFN-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.92
Rot. Bonds6

About 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide

2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide (PubChem CID 166215305) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide
PubChem CID166215305
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide
SMILESCCN(Cc1cccc(-c2ccncc2)c1)S(=O)(=O)c1ccc(C)cc1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-3-24(27(25,26)21-8-7-16(2)13-20(21)22)15-17-5-4-6-19(14-17)18-9-11-23-12-10-18/h4-14H,3,15H2,1-2H3
InChIKeyDHPDVMLUOCFKFN-UHFFFAOYSA-N
XLogP4.92
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 23988205
N-methyl-1-(4-methylphenyl)-N-[(3-pyridin-4-ylphenyl)methyl]methanamine
CID 90708828
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 46457629
N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895
butane;4-(3-methylphenyl)pyridine
CID 155692257
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
4-(3-aminoprop-1-ynyl)-N-benzyl-2-chloro-N-ethylbenzenesulfonamide
CID 113224293
4-bromo-N-ethyl-2-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 116528266
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylpyridine-3-sulfonamide
CID 65428769
N-(2-aminoethyl)-2-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 120895354
2-chloro-N,N-diethyl-5-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 53098037
4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 86983221

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide (CID 166215305) is 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide is CCN(Cc1cccc(-c2ccncc2)c1)S(=O)(=O)c1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is DHPDVMLUOCFKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-3-24(27(25,26)21-8-7-16(2)13-20(21)22)15-17-5-4-6-19(14-17)18-9-11-23-12-10-18/h4-14H,3,15H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide?
2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 400.93 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 166215305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).