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

C18H21ClN4O2S2 — CID 11189460

IUPAC5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide
SMILESCc1ccc(Cn2ncnc2C(NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1
InChIInChI=1S/C18H21ClN4O2S2/c1-12(2)17(22-27(24,25)16-9-8-15(19)26-16)18-20-11-21-23(18)10-14-6-4-13(3)5-7-14/h4-9,11-12,17,22H,10H2,1-3H3
InChIKeySIGRQKDGQNYXER-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.03
Rot. Bonds7

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

5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide (PubChem CID 11189460) has the molecular formula C18H21ClN4O2S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide
PubChem CID11189460
Molecular FormulaC18H21ClN4O2S2
Molecular Weight424.98 g/mol
Exact Mass424.08
IUPAC Name5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide
SMILESCc1ccc(Cn2ncnc2C(NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1
InChIInChI=1S/C18H21ClN4O2S2/c1-12(2)17(22-27(24,25)16-9-8-15(19)26-16)18-20-11-21-23(18)10-14-6-4-13(3)5-7-14/h4-9,11-12,17,22H,10H2,1-3H3
InChIKeySIGRQKDGQNYXER-UHFFFAOYSA-N
XLogP4.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide (CID 11189460) is 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide is Cc1ccc(Cn2ncnc2C(NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1.
What is the InChIKey of 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide?
The InChIKey is SIGRQKDGQNYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S2/c1-12(2)17(22-27(24,25)16-9-8-15(19)26-16)18-20-11-21-23(18)10-14-6-4-13(3)5-7-14/h4-9,11-12,17,22H,10H2,1-3H3.
What are the key properties of 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide?
5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide has a molecular weight of 424.98 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methyl-1-[2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11189460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).