N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C16H11Cl2F3N4O2S — CID 71214976

IUPACN-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11Cl2F3N4O2S/c17-13-6-10(9-25-5-4-22-24-25)15(8-14(13)18)23-28(26,27)12-3-1-2-11(7-12)16(19,20)21/h1-8,23H,9H2
InChIKeyCDGRGHROXAGDDT-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.45
Rot. Bonds5

About N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71214976) has the molecular formula C16H11Cl2F3N4O2S and a molecular weight of 451.26 g/mol. Its IUPAC name is N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71214976
Molecular FormulaC16H11Cl2F3N4O2S
Molecular Weight451.26 g/mol
Exact Mass449.99
IUPAC NameN-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11Cl2F3N4O2S/c17-13-6-10(9-25-5-4-22-24-25)15(8-14(13)18)23-28(26,27)12-3-1-2-11(7-12)16(19,20)21/h1-8,23H,9H2
InChIKeyCDGRGHROXAGDDT-UHFFFAOYSA-N
XLogP4.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 15985912
3,4-dichloro-N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71450658
3-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71452487
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 71454246
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-fluorobenzenesulfonamide
CID 71454247
5-chloro-N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]thiophene-2-sulfonamide
CID 71454248
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 71457815
4-chloro-N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71461439
3,4-dichloro-N-[5-fluoro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71461440
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-3-cyanobenzenesulfonamide
CID 71456007
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 71463165
N-[5-chloro-2-(triazol-1-ylmethyl)phenyl]-4-fluorobenzenesulfonamide
CID 71214748

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71214976) is N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CDGRGHROXAGDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O2S/c17-13-6-10(9-25-5-4-22-24-25)15(8-14(13)18)23-28(26,27)12-3-1-2-11(7-12)16(19,20)21/h1-8,23H,9H2.
What are the key properties of N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 451.26 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-2-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71214976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).