2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide

C20H21ClN4O5S — CID 135513035

IUPAC2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1cc(-c2ccnn2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C20H21ClN4O5S/c1-23(2)20(28)12-24(3)31(29,30)19-10-13(17(26)11-18(19)27)15-8-9-22-25(15)16-7-5-4-6-14(16)21/h4-11,26-27H,12H2,1-3H3
InChIKeyPYGVKWKRQCXHNO-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.31
Rot. Bonds6

About 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide

2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 135513035) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID135513035
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1cc(-c2ccnn2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C20H21ClN4O5S/c1-23(2)20(28)12-24(3)31(29,30)19-10-13(17(26)11-18(19)27)15-8-9-22-25(15)16-7-5-4-6-14(16)21/h4-11,26-27H,12H2,1-3H3
InChIKeyPYGVKWKRQCXHNO-UHFFFAOYSA-N
XLogP2.31
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide (CID 135513035) is 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)S(=O)(=O)c1cc(-c2ccnn2-c2ccccc2Cl)c(O)cc1O.
What is the InChIKey of 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is PYGVKWKRQCXHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-23(2)20(28)12-24(3)31(29,30)19-10-13(17(26)11-18(19)27)15-8-9-22-25(15)16-7-5-4-6-14(16)21/h4-11,26-27H,12H2,1-3H3.
What are the key properties of 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 464.93 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxyphenyl]sulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 135513035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).