5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

C13H9Cl2FN4O2S2 — CID 22772162

IUPAC5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)s1
InChIInChI=1S/C13H9Cl2FN4O2S2/c14-10-5-9(16)2-1-8(10)6-20-7-17-13(18-20)19-24(21,22)12-4-3-11(15)23-12/h1-5,7H,6H2,(H,18,19)
InChIKeyPPIFOTIRAOYVON-UHFFFAOYSA-N
MW407.28 g/mol
LogP3.63
Rot. Bonds5

About 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide

5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (PubChem CID 22772162) has the molecular formula C13H9Cl2FN4O2S2 and a molecular weight of 407.28 g/mol. Its IUPAC name is 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
PubChem CID22772162
Molecular FormulaC13H9Cl2FN4O2S2
Molecular Weight407.28 g/mol
Exact Mass405.95
IUPAC Name5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)s1
InChIInChI=1S/C13H9Cl2FN4O2S2/c14-10-5-9(16)2-1-8(10)6-20-7-17-13(18-20)19-24(21,22)12-4-3-11(15)23-12/h1-5,7H,6H2,(H,18,19)
InChIKeyPPIFOTIRAOYVON-UHFFFAOYSA-N
XLogP3.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide (CID 22772162) is 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is PPIFOTIRAOYVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN4O2S2/c14-10-5-9(16)2-1-8(10)6-20-7-17-13(18-20)19-24(21,22)12-4-3-11(15)23-12/h1-5,7H,6H2,(H,18,19).
What are the key properties of 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide?
5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 407.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 22772162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).