N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

C21H24ClFN4O4S2 — CID 174573824

IUPACN-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCCCCN(c1cc(F)c(Cl)cc1-c1nnc(CS(C)(=O)=O)n1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24ClFN4O4S2/c1-4-5-11-27(33(30,31)15-9-7-6-8-10-15)19-13-18(23)17(22)12-16(19)21-25-24-20(26(21)2)14-32(3,28)29/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyPDMXVFJAEXNTMX-UHFFFAOYSA-N
MW515.03 g/mol
LogP3.81
Rot. Bonds9

About N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide

N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 174573824) has the molecular formula C21H24ClFN4O4S2 and a molecular weight of 515.03 g/mol. Its IUPAC name is N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID174573824
Molecular FormulaC21H24ClFN4O4S2
Molecular Weight515.03 g/mol
Exact Mass514.09
IUPAC NameN-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCCCCN(c1cc(F)c(Cl)cc1-c1nnc(CS(C)(=O)=O)n1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24ClFN4O4S2/c1-4-5-11-27(33(30,31)15-9-7-6-8-10-15)19-13-18(23)17(22)12-16(19)21-25-24-20(26(21)2)14-32(3,28)29/h6-10,12-13H,4-5,11,14H2,1-3H3
InChIKeyPDMXVFJAEXNTMX-UHFFFAOYSA-N
XLogP3.81
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 174588783
N-tert-butyl-N-[4-chloro-2-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-5-fluorophenyl]benzenesulfonamide
CID 142699567
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
N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 174492130
N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 174618681
N-butyl-N-[4-chloro-2-[4-(morpholin-4-ylmethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 174603455
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(2S)-butan-2-yl]acetamide
CID 124561214
N-butyl-2-chloro-4-fluoro-N-phenylbenzenesulfonamide
CID 3706329
N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-dodecylbenzenesulfonamide
CID 54316664
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 174573824) is N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CCCCN(c1cc(F)c(Cl)cc1-c1nnc(CS(C)(=O)=O)n1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is PDMXVFJAEXNTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O4S2/c1-4-5-11-27(33(30,31)15-9-7-6-8-10-15)19-13-18(23)17(22)12-16(19)21-25-24-20(26(21)2)14-32(3,28)29/h6-10,12-13H,4-5,11,14H2,1-3H3.
What are the key properties of N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 515.03 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 174573824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).