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

C19H20Cl2N4O3S — CID 58499764

IUPAC3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(C)cc2)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O3S/c1-4-25-18(22-23-19(25)28-14-7-5-12(2)6-8-14)13(3)24-29(26,27)15-9-10-16(20)17(21)11-15/h5-11,13,24H,4H2,1-3H3/t13-/m0/s1
InChIKeyPLHVVUGCOCFMGU-ZDUSSCGKSA-N
MW455.37 g/mol
LogP4.75
Rot. Bonds7

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

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 58499764) has the molecular formula C19H20Cl2N4O3S and a molecular weight of 455.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID58499764
Molecular FormulaC19H20Cl2N4O3S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC Name3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(Oc2ccc(C)cc2)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N4O3S/c1-4-25-18(22-23-19(25)28-14-7-5-12(2)6-8-14)13(3)24-29(26,27)15-9-10-16(20)17(21)11-15/h5-11,13,24H,4H2,1-3H3/t13-/m0/s1
InChIKeyPLHVVUGCOCFMGU-ZDUSSCGKSA-N
XLogP4.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(1R)-1-[5-[4-(dimethylamino)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499711
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
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-[4-ethyl-5-(3,4,5-trimethoxyphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859244
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-[5-[(4,6-dimethyl-2-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499713
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-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)oxy]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499882
5-chloro-N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 58499522
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 58499365

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 58499764) is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(Oc2ccc(C)cc2)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is PLHVVUGCOCFMGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3S/c1-4-25-18(22-23-19(25)28-14-7-5-12(2)6-8-14)13(3)24-29(26,27)15-9-10-16(20)17(21)11-15/h5-11,13,24H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 455.37 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-(4-methylphenoxy)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 58499764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).