N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide

C21H23FN4O3S2 — CID 2082328

IUPACN,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2C)c1
InChIInChI=1S/C21H23FN4O3S2/c1-4-26(5-2)31(28,29)16-10-8-9-15(13-16)20-23-24-21(25(20)3)30-14-19(27)17-11-6-7-12-18(17)22/h6-13H,4-5,14H2,1-3H3
InChIKeyYXGMSVIFXYRDMU-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.63
Rot. Bonds9

About N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2082328) has the molecular formula C21H23FN4O3S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2082328
Molecular FormulaC21H23FN4O3S2
Molecular Weight462.57 g/mol
Exact Mass462.12
IUPAC NameN,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2C)c1
InChIInChI=1S/C21H23FN4O3S2/c1-4-26(5-2)31(28,29)16-10-8-9-15(13-16)20-23-24-21(25(20)3)30-14-19(27)17-11-6-7-12-18(17)22/h6-13H,4-5,14H2,1-3H3
InChIKeyYXGMSVIFXYRDMU-UHFFFAOYSA-N
XLogP3.63
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2082328) is N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccccc3F)n2C)c1.
What is the InChIKey of N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is YXGMSVIFXYRDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2/c1-4-26(5-2)31(28,29)16-10-8-9-15(13-16)20-23-24-21(25(20)3)30-14-19(27)17-11-6-7-12-18(17)22/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 462.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2082328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).