4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide

C25H23ClF2N4O2S — CID 22275089

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccccc1CCCn1cncn1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClF2N4O2S/c1-18(23-7-3-2-5-19(23)6-4-14-31-17-29-16-30-31)32(25-15-21(27)10-13-24(25)28)35(33,34)22-11-8-20(26)9-12-22/h2-3,5,7-13,15-18H,4,6,14H2,1H3
InChIKeyZSMCOBFKJIIFAA-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.80
Rot. Bonds9

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide (PubChem CID 22275089) has the molecular formula C25H23ClF2N4O2S and a molecular weight of 517.00 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
PubChem CID22275089
Molecular FormulaC25H23ClF2N4O2S
Molecular Weight517.00 g/mol
Exact Mass516.12
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccccc1CCCn1cncn1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClF2N4O2S/c1-18(23-7-3-2-5-19(23)6-4-14-31-17-29-16-30-31)32(25-15-21(27)10-13-24(25)28)35(33,34)22-11-8-20(26)9-12-22/h2-3,5,7-13,15-18H,4,6,14H2,1H3
InChIKeyZSMCOBFKJIIFAA-UHFFFAOYSA-N
XLogP5.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-[4-fluoro-2-[3-(4-methylpiperidin-1-yl)propyl]phenyl]ethyl]benzenesulfonamide
CID 139932060
4-chloro-N-(2,5-difluorophenyl)-N-[(1R)-1-(5-fluoro-2-propylphenyl)ethyl]benzenesulfonamide
CID 173210185
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid
CID 23401859
4-chloro-N-(2,5-difluorophenyl)-N-[1-(4-fluoro-2-methylphenyl)ethyl]benzenesulfonamide
CID 56981587
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
3-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 87986552
[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-methylphenyl]methanesulfonyl chloride
CID 23401791
[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenyl]methyl N-(2-methoxyethyl)carbamate
CID 159598782
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-N-methylacetamide
CID 22275232
N-[3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]propyl]-2,3,4,5,6-pentafluorobenzamide
CID 22275659
1-[4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]phenoxy]butyl]-1-methylurea
CID 22275897
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide (CID 22275089) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide is CC(c1ccccc1CCCn1cncn1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is ZSMCOBFKJIIFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2S/c1-18(23-7-3-2-5-19(23)6-4-14-31-17-29-16-30-31)32(25-15-21(27)10-13-24(25)28)35(33,34)22-11-8-20(26)9-12-22/h2-3,5,7-13,15-18H,4,6,14H2,1H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 517.00 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-[3-(1,2,4-triazol-1-yl)propyl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 22275089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).