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

C23H28ClFN4O3S — CID 174588783

IUPACN-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCCCCN(c1cc(F)c(Cl)cc1-c1nnc(COC)n1C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28ClFN4O3S/c1-5-6-12-28(33(30,31)17-10-8-7-9-11-17)21-14-20(25)19(24)13-18(21)23-27-26-22(15-32-4)29(23)16(2)3/h7-11,13-14,16H,5-6,12,15H2,1-4H3
InChIKeyYGLJSKSBPCYYOF-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.46
Rot. Bonds10

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

N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 174588783) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID174588783
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC NameN-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCCCCN(c1cc(F)c(Cl)cc1-c1nnc(COC)n1C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28ClFN4O3S/c1-5-6-12-28(33(30,31)17-10-8-7-9-11-17)21-14-20(25)19(24)13-18(21)23-27-26-22(15-32-4)29(23)16(2)3/h7-11,13-14,16H,5-6,12,15H2,1-4H3
InChIKeyYGLJSKSBPCYYOF-UHFFFAOYSA-N
XLogP5.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 174573824
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-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-methoxyphenyl)benzenesulfonamide
CID 35766210
N-butyl-N-[4-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 174618681
N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 174492130
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
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 174588783) is N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CCCCN(c1cc(F)c(Cl)cc1-c1nnc(COC)n1C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is YGLJSKSBPCYYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S/c1-5-6-12-28(33(30,31)17-10-8-7-9-11-17)21-14-20(25)19(24)13-18(21)23-27-26-22(15-32-4)29(23)16(2)3/h7-11,13-14,16H,5-6,12,15H2,1-4H3.
What are the key properties of N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N-butyl-N-[4-chloro-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 495.02 g/mol, XLogP of 5.46, 10 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-5-fluoro-2-[5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 174588783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).