N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide

C13H12ClF3N4O3S — CID 20888596

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C13H12ClF3N4O3S/c1-21(25(23,24)12-5-18-7-19-12)6-11(22)20-8-2-3-10(14)9(4-8)13(15,16)17/h2-5,7H,6H2,1H3,(H,18,19)(H,20,22)
InChIKeyLTSROCBOQOHPBU-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.34
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide (PubChem CID 20888596) has the molecular formula C13H12ClF3N4O3S and a molecular weight of 396.78 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide
PubChem CID20888596
Molecular FormulaC13H12ClF3N4O3S
Molecular Weight396.78 g/mol
Exact Mass396.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C13H12ClF3N4O3S/c1-21(25(23,24)12-5-18-7-19-12)6-11(22)20-8-2-3-10(14)9(4-8)13(15,16)17/h2-5,7H,6H2,1H3,(H,18,19)(H,20,22)
InChIKeyLTSROCBOQOHPBU-UHFFFAOYSA-N
XLogP2.34
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide (CID 20888596) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cnc[nH]1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide?
The InChIKey is LTSROCBOQOHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O3S/c1-21(25(23,24)12-5-18-7-19-12)6-11(22)20-8-2-3-10(14)9(4-8)13(15,16)17/h2-5,7H,6H2,1H3,(H,18,19)(H,20,22).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide has a molecular weight of 396.78 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide is sourced from PubChem (CID 20888596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).