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

C22H21ClFN5O3S — CID 174683896

IUPACN-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCCCCN(c1cc(F)c(Cl)cc1-c1nnc(-c2cocn2)n1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21ClFN5O3S/c1-3-4-10-29(33(30,31)15-8-6-5-7-9-15)20-12-18(24)17(23)11-16(20)21-26-27-22(28(21)2)19-13-32-14-25-19/h5-9,11-14H,3-4,10H2,1-2H3
InChIKeyDJSGFYCLMHFOTG-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.93
Rot. Bonds8

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

N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 174683896) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID174683896
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC NameN-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCCCCN(c1cc(F)c(Cl)cc1-c1nnc(-c2cocn2)n1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21ClFN5O3S/c1-3-4-10-29(33(30,31)15-8-6-5-7-9-15)20-12-18(24)17(23)11-16(20)21-26-27-22(28(21)2)19-13-32-14-25-19/h5-9,11-14H,3-4,10H2,1-2H3
InChIKeyDJSGFYCLMHFOTG-UHFFFAOYSA-N
XLogP4.93
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.93
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-(methylsulfonylmethyl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 174573824
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
N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-dodecylbenzenesulfonamide
CID 54316664
N-dodecyl-N-quinolin-8-ylbenzenesulfonamide
CID 54559164
N-butyl-2-chloro-4-fluoro-N-phenylbenzenesulfonamide
CID 3706329
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-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of 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) is N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-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-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is CCCCN(c1cc(F)c(Cl)cc1-c1nnc(-c2cocn2)n1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is DJSGFYCLMHFOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-3-4-10-29(33(30,31)15-8-6-5-7-9-15)20-12-18(24)17(23)11-16(20)21-26-27-22(28(21)2)19-13-32-14-25-19/h5-9,11-14H,3-4,10H2,1-2H3.
What are the key properties of N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N-butyl-N-[4-chloro-5-fluoro-2-[4-methyl-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 489.96 g/mol, XLogP of 4.93, 8 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-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 174683896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).