2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate

C15H18Cl2N4O4S — CID 154687728

IUPAC2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate
SMILESCC(C)(NC(=O)c1ccc(Cl)c(Cl)c1)c1cn(CCOS(C)(=O)=O)nn1
InChIInChI=1S/C15H18Cl2N4O4S/c1-15(2,18-14(22)10-4-5-11(16)12(17)8-10)13-9-21(20-19-13)6-7-25-26(3,23)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)
InChIKeyLHFLVKFMLHIKPF-UHFFFAOYSA-N
MW421.31 g/mol
LogP2.23
Rot. Bonds7

About 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate

2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate (PubChem CID 154687728) has the molecular formula C15H18Cl2N4O4S and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate
PubChem CID154687728
Molecular FormulaC15H18Cl2N4O4S
Molecular Weight421.31 g/mol
Exact Mass420.04
IUPAC Name2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate
SMILESCC(C)(NC(=O)c1ccc(Cl)c(Cl)c1)c1cn(CCOS(C)(=O)=O)nn1
InChIInChI=1S/C15H18Cl2N4O4S/c1-15(2,18-14(22)10-4-5-11(16)12(17)8-10)13-9-21(20-19-13)6-7-25-26(3,23)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,22)
InChIKeyLHFLVKFMLHIKPF-UHFFFAOYSA-N
XLogP2.23
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[2-(3,4-dichlorophenyl)ethyl]triazol-4-yl]propan-2-yl]benzamide
CID 154687791
3,4-dichloro-N-[2-[1-(naphthalen-2-ylmethyl)triazol-4-yl]propan-2-yl]benzamide
CID 167374122
3,5-dichloro-N-[2-[1-(2-methylsulfanylethyl)triazol-4-yl]propan-2-yl]benzamide
CID 154687798
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
3,4-dichloro-N-(2,2-dimethylpropanoyl)benzamide
CID 138984141
3-chloro-4-methoxy-N-[2-(2H-triazol-4-yl)propan-2-yl]benzamide
CID 166252826
N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide
CID 162373977
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methylsulfonylbenzamide
CID 43500892
N-(2-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 81483692
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 5223428
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate (CID 154687728) is 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate is CC(C)(NC(=O)c1ccc(Cl)c(Cl)c1)c1cn(CCOS(C)(=O)=O)nn1.
What is the InChIKey of 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate?
The InChIKey is LHFLVKFMLHIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O4S/c1-15(2,18-14(22)10-4-5-11(16)12(17)8-10)13-9-21(20-19-13)6-7-25-26(3,23)24/h4-5,8-9H,6-7H2,1-3H3,(H,18,22).
What are the key properties of 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate?
2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate has a molecular weight of 421.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,4-dichlorobenzoyl)amino]propan-2-yl]triazol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 154687728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).