3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C21H24Cl2N4O6S — CID 24859244

IUPAC3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2cc(OC)c(OC)c(OC)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O6S/c1-6-27-20(12(2)26-34(28,29)14-7-8-15(22)16(23)11-14)24-25-21(27)33-13-9-17(30-3)19(32-5)18(10-13)31-4/h7-12,26H,6H2,1-5H3/t12-/m1/s1
InChIKeyITTCOQXSYARPDO-GFCCVEGCSA-N
MW531.42 g/mol
LogP4.46
Rot. Bonds10

About 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 24859244) has the molecular formula C21H24Cl2N4O6S and a molecular weight of 531.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID24859244
Molecular FormulaC21H24Cl2N4O6S
Molecular Weight531.42 g/mol
Exact Mass530.08
IUPAC Name3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2cc(OC)c(OC)c(OC)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O6S/c1-6-27-20(12(2)26-34(28,29)14-7-8-15(22)16(23)11-14)24-25-21(27)33-13-9-17(30-3)19(32-5)18(10-13)31-4/h7-12,26H,6H2,1-5H3/t12-/m1/s1
InChIKeyITTCOQXSYARPDO-GFCCVEGCSA-N
XLogP4.46
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4-dichloro-N-[(1R)-1-[5-[(2,6-dimethyl-4-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499734
3,4-dichloro-N-[(1R)-1-[5-(3,4-dimethylphenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859106
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-[5-[4-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499711
N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
CID 76805532
3,4-dichloro-N-[(1R)-1-[5-[3-[di(propan-2-yl)amino]phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499905
3,4-dichloro-N-[(1R)-1-[5-[3-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499939
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(4-morpholin-4-ylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499898
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499882
3,4-dichloro-N-[(1R)-1-[5-[(4,6-dimethyl-2-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499713
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 58499522
3,4-dichloro-N-[(1R)-1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)oxy-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499715

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 24859244) is 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2cc(OC)c(OC)c(OC)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is ITTCOQXSYARPDO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H24Cl2N4O6S/c1-6-27-20(12(2)26-34(28,29)14-7-8-15(22)16(23)11-14)24-25-21(27)33-13-9-17(30-3)19(32-5)18(10-13)31-4/h7-12,26H,6H2,1-5H3/t12-/m1/s1.
What are the key properties of 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 531.42 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R)-1-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 24859244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).