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

C16H17ClN4O2S2 — CID 11395380

IUPAC5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide
SMILESCc1ccc(Cn2ncnc2C(C)NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H17ClN4O2S2/c1-11-3-5-13(6-4-11)9-21-16(18-10-19-21)12(2)20-25(22,23)15-8-7-14(17)24-15/h3-8,10,12,20H,9H2,1-2H3
InChIKeyQCBPMCIFBIJGLS-UHFFFAOYSA-N
MW396.93 g/mol
LogP3.39
Rot. Bonds6

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

5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide (PubChem CID 11395380) has the molecular formula C16H17ClN4O2S2 and a molecular weight of 396.93 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide
PubChem CID11395380
Molecular FormulaC16H17ClN4O2S2
Molecular Weight396.93 g/mol
Exact Mass396.05
IUPAC Name5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide
SMILESCc1ccc(Cn2ncnc2C(C)NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H17ClN4O2S2/c1-11-3-5-13(6-4-11)9-21-16(18-10-19-21)12(2)20-25(22,23)15-8-7-14(17)24-15/h3-8,10,12,20H,9H2,1-2H3
InChIKeyQCBPMCIFBIJGLS-UHFFFAOYSA-N
XLogP3.39
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 53.39
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-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide (CID 11395380) is 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide is Cc1ccc(Cn2ncnc2C(C)NS(=O)(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide?
The InChIKey is QCBPMCIFBIJGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S2/c1-11-3-5-13(6-4-11)9-21-16(18-10-19-21)12(2)20-25(22,23)15-8-7-14(17)24-15/h3-8,10,12,20H,9H2,1-2H3.
What are the key properties of 5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide?
5-chloro-N-[1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide has a molecular weight of 396.93 g/mol, XLogP of 3.39, 6 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-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11395380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).