N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide

C13H16Cl2N4O3S — CID 18958000

IUPACN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N4O3S/c1-2-23(21,22)18-6-13(20,7-19-9-16-8-17-19)11-4-3-10(14)5-12(11)15/h3-5,8-9,18,20H,2,6-7H2,1H3
InChIKeyBHNVFEWMLSEVJV-UHFFFAOYSA-N
MW379.27 g/mol
LogP1.41
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide

N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide (PubChem CID 18958000) has the molecular formula C13H16Cl2N4O3S and a molecular weight of 379.27 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
PubChem CID18958000
Molecular FormulaC13H16Cl2N4O3S
Molecular Weight379.27 g/mol
Exact Mass378.03
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2N4O3S/c1-2-23(21,22)18-6-13(20,7-19-9-16-8-17-19)11-4-3-10(14)5-12(11)15/h3-5,8-9,18,20H,2,6-7H2,1H3
InChIKeyBHNVFEWMLSEVJV-UHFFFAOYSA-N
XLogP1.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
CID 18957975
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
N-[(4-chlorophenyl)methyl]-N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957981
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 19004258
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide (CID 18958000) is N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide is CCS(=O)(=O)NCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide?
The InChIKey is BHNVFEWMLSEVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O3S/c1-2-23(21,22)18-6-13(20,7-19-9-16-8-17-19)11-4-3-10(14)5-12(11)15/h3-5,8-9,18,20H,2,6-7H2,1H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide?
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide has a molecular weight of 379.27 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide is sourced from PubChem (CID 18958000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).