2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid

C14H16ClN3O4S — CID 136541725

IUPAC2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid
SMILESCc1cc(C(NS(=O)(=O)c2c(C)cnn2C)C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClN3O4S/c1-8-6-10(4-5-11(8)15)12(14(19)20)17-23(21,22)13-9(2)7-16-18(13)3/h4-7,12,17H,1-3H3,(H,19,20)
InChIKeyBABYKQHYHYKLMB-UHFFFAOYSA-N
MW357.82 g/mol
LogP1.79
Rot. Bonds5

About 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid

2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid (PubChem CID 136541725) has the molecular formula C14H16ClN3O4S and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid
PubChem CID136541725
Molecular FormulaC14H16ClN3O4S
Molecular Weight357.82 g/mol
Exact Mass357.06
IUPAC Name2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid
SMILESCc1cc(C(NS(=O)(=O)c2c(C)cnn2C)C(=O)O)ccc1Cl
InChIInChI=1S/C14H16ClN3O4S/c1-8-6-10(4-5-11(8)15)12(14(19)20)17-23(21,22)13-9(2)7-16-18(13)3/h4-7,12,17H,1-3H3,(H,19,20)
InChIKeyBABYKQHYHYKLMB-UHFFFAOYSA-N
XLogP1.79
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid (CID 136541725) is 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid is Cc1cc(C(NS(=O)(=O)c2c(C)cnn2C)C(=O)O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid?
The InChIKey is BABYKQHYHYKLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4S/c1-8-6-10(4-5-11(8)15)12(14(19)20)17-23(21,22)13-9(2)7-16-18(13)3/h4-7,12,17H,1-3H3,(H,19,20).
What are the key properties of 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid?
2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid has a molecular weight of 357.82 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)-2-[(1,4-dimethylpyrazol-5-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 136541725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).