5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide

C18H19ClN4O4S — CID 121117875

IUPAC5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCn1nc(-c2ccco2)n(C2CC2)c1=O
InChIInChI=1S/C18H19ClN4O4S/c1-12-4-5-13(19)11-16(12)28(25,26)20-8-9-22-18(24)23(14-6-7-14)17(21-22)15-3-2-10-27-15/h2-5,10-11,14,20H,6-9H2,1H3
InChIKeyNKUUTGSTKBNWTO-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.58
Rot. Bonds7

About 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide

5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide (PubChem CID 121117875) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide
PubChem CID121117875
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1S(=O)(=O)NCCn1nc(-c2ccco2)n(C2CC2)c1=O
InChIInChI=1S/C18H19ClN4O4S/c1-12-4-5-13(19)11-16(12)28(25,26)20-8-9-22-18(24)23(14-6-7-14)17(21-22)15-3-2-10-27-15/h2-5,10-11,14,20H,6-9H2,1H3
InChIKeyNKUUTGSTKBNWTO-UHFFFAOYSA-N
XLogP2.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide (CID 121117875) is 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide is Cc1ccc(Cl)cc1S(=O)(=O)NCCn1nc(-c2ccco2)n(C2CC2)c1=O.
What is the InChIKey of 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is NKUUTGSTKBNWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-12-4-5-13(19)11-16(12)28(25,26)20-8-9-22-18(24)23(14-6-7-14)17(21-22)15-3-2-10-27-15/h2-5,10-11,14,20H,6-9H2,1H3.
What are the key properties of 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide?
5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 422.89 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 121117875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).