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

C13H17ClN4O3S2 — CID 76596899

IUPAC4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nnc1S(C)=O
InChIInChI=1S/C13H17ClN4O3S2/c1-4-18-12(15-16-13(18)22(3)19)9(2)17-23(20,21)11-7-5-10(14)6-8-11/h5-9,17H,4H2,1-3H3
InChIKeyBRDGEKZNURXCBH-UHFFFAOYSA-N
MW376.89 g/mol
LogP1.73
Rot. Bonds6

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

4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 76596899) has the molecular formula C13H17ClN4O3S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID76596899
Molecular FormulaC13H17ClN4O3S2
Molecular Weight376.89 g/mol
Exact Mass376.04
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nnc1S(C)=O
InChIInChI=1S/C13H17ClN4O3S2/c1-4-18-12(15-16-13(18)22(3)19)9(2)17-23(20,21)11-7-5-10(14)6-8-11/h5-9,17H,4H2,1-3H3
InChIKeyBRDGEKZNURXCBH-UHFFFAOYSA-N
XLogP1.73
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[1-(6-chloro-1-ethylbenzimidazol-2-yl)ethyl]benzenesulfonamide
CID 59177181
4-chloro-N-[1-(3-chloro-5-ethylimidazo[4,5-c]pyridazin-6-yl)ethyl]benzenesulfonamide
CID 72535691
N-[1-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzenesulfonamide
CID 3626557
4-chloro-N-[(1R)-1-(1-ethyl-4-fluorobenzimidazol-2-yl)ethyl]benzenesulfonamide
CID 59177269
4-chloro-N-[(1S)-1-(1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 91059115
4-chloro-N-[1-(1-ethylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 19582261
2-[1-[(4-chlorophenyl)sulfonylamino]ethyl]-3-ethylbenzimidazole-5-carboxamide
CID 68647103
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499764
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859244
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 58499365
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
4-chloro-N-[2-cyclopropyl-1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 59438811

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 76596899) is 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nnc1S(C)=O.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is BRDGEKZNURXCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3S2/c1-4-18-12(15-16-13(18)22(3)19)9(2)17-23(20,21)11-7-5-10(14)6-8-11/h5-9,17H,4H2,1-3H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 376.89 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-methylsulfinyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 76596899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).