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

C20H21ClN4O4S — CID 121077860

IUPAC4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nn(CCNS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2C2CC2)cc1
InChIInChI=1S/C20H21ClN4O4S/c1-29-17-8-2-14(3-9-17)19-23-24(20(26)25(19)16-6-7-16)13-12-22-30(27,28)18-10-4-15(21)5-11-18/h2-5,8-11,16,22H,6-7,12-13H2,1H3
InChIKeyZTQRCMDIQLQLGQ-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.69
Rot. Bonds8

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

4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide (PubChem CID 121077860) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide
PubChem CID121077860
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nn(CCNS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2C2CC2)cc1
InChIInChI=1S/C20H21ClN4O4S/c1-29-17-8-2-14(3-9-17)19-23-24(20(26)25(19)16-6-7-16)13-12-22-30(27,28)18-10-4-15(21)5-11-18/h2-5,8-11,16,22H,6-7,12-13H2,1H3
InChIKeyZTQRCMDIQLQLGQ-UHFFFAOYSA-N
XLogP2.69
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542674
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121077820
4-chloro-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzenesulfonamide
CID 16820343
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 121077784
N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 121078766
5-chloro-N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2-methylbenzenesulfonamide
CID 121117875
1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 121078009
4-bromo-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 90542675
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 121077844
N-[4-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethylsulfamoyl]phenyl]acetamide
CID 71793744
2,4-dichloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-methylbenzenesulfonamide
CID 121117938
1-[2-(dimethylsulfamoylamino)ethyl]-3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole
CID 121077928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide (CID 121077860) is 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide is COc1ccc(-c2nn(CCNS(=O)(=O)c3ccc(Cl)cc3)c(=O)n2C2CC2)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is ZTQRCMDIQLQLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-29-17-8-2-14(3-9-17)19-23-24(20(26)25(19)16-6-7-16)13-12-22-30(27,28)18-10-4-15(21)5-11-18/h2-5,8-11,16,22H,6-7,12-13H2,1H3.
What are the key properties of 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide?
4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 448.93 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 121077860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).