N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide

C23H23ClN2O5S2 — CID 174492130

IUPACN-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCCCCN(c1ccc(Cl)cc1C(=O)c1ccc(S(C)(=O)=O)nc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23ClN2O5S2/c1-3-4-14-26(33(30,31)19-8-6-5-7-9-19)21-12-11-18(24)15-20(21)23(27)17-10-13-22(25-16-17)32(2,28)29/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeyVIVWPRJQZVZZHQ-UHFFFAOYSA-N
MW507.03 g/mol
LogP4.36
Rot. Bonds9

About N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide

N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 174492130) has the molecular formula C23H23ClN2O5S2 and a molecular weight of 507.03 g/mol. Its IUPAC name is N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID174492130
Molecular FormulaC23H23ClN2O5S2
Molecular Weight507.03 g/mol
Exact Mass506.07
IUPAC NameN-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
SMILESCCCCN(c1ccc(Cl)cc1C(=O)c1ccc(S(C)(=O)=O)nc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23ClN2O5S2/c1-3-4-14-26(33(30,31)19-8-6-5-7-9-19)21-12-11-18(24)15-20(21)23(27)17-10-13-22(25-16-17)32(2,28)29/h5-13,15-16H,3-4,14H2,1-2H3
InChIKeyVIVWPRJQZVZZHQ-UHFFFAOYSA-N
XLogP4.36
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-[4-chloro-2-(4-chloropyrazol-1-yl)phenyl]benzenesulfonamide
CID 174603446
N-amino-N-[2-[benzenesulfonyl(butyl)amino]-5-chlorophenyl]formamide
CID 174588762
[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(6-methylsulfonyl-3-pyridinyl)methanone
CID 58051696
N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 174618681
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11641377
2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
CID 91353524
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875
2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
CID 100820120
6-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]pyridine-3-carboxylic acid
CID 70829040
N-butyl-N-[4-chloro-2-[4-(morpholin-4-ylmethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 174603455
N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 174683896
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide (CID 174492130) is N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide is CCCCN(c1ccc(Cl)cc1C(=O)c1ccc(S(C)(=O)=O)nc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is VIVWPRJQZVZZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S2/c1-3-4-14-26(33(30,31)19-8-6-5-7-9-19)21-12-11-18(24)15-20(21)23(27)17-10-13-22(25-16-17)32(2,28)29/h5-13,15-16H,3-4,14H2,1-2H3.
What are the key properties of N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide?
N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 507.03 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 174492130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).