2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid

C20H21N3O4S — CID 67617596

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(C(=O)O)c3c(C)n[nH]c3C)c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12-7-9-17(10-8-12)28(26,27)23-16-6-4-5-15(11-16)19(20(24)25)18-13(2)21-22-14(18)3/h4-11,19,23H,1-3H3,(H,21,22)(H,24,25)
InChIKeyRENJDAOLPSSFFN-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.35
Rot. Bonds6

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid (PubChem CID 67617596) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid
PubChem CID67617596
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(C(=O)O)c3c(C)n[nH]c3C)c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-12-7-9-17(10-8-12)28(26,27)23-16-6-4-5-15(11-16)19(20(24)25)18-13(2)21-22-14(18)3/h4-11,19,23H,1-3H3,(H,21,22)(H,24,25)
InChIKeyRENJDAOLPSSFFN-UHFFFAOYSA-N
XLogP3.35
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-amino-1-hydroxyethyl)phenyl]-4-methylbenzenesulfonamide
CID 25046021
3-[(4-methylphenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 19062382
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 28576591
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
2-[3-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-hydroxy-2-phenylacetamide
CID 135320509
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
4-methyl-N-(3-propan-2-ylsulfonylphenyl)benzenesulfonamide
CID 169372431
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
2-methoxy-N-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 35545961
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid (CID 67617596) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid is Cc1ccc(S(=O)(=O)Nc2cccc(C(C(=O)O)c3c(C)n[nH]c3C)c2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid?
The InChIKey is RENJDAOLPSSFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-7-9-17(10-8-12)28(26,27)23-16-6-4-5-15(11-16)19(20(24)25)18-13(2)21-22-14(18)3/h4-11,19,23H,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid has a molecular weight of 399.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-methylphenyl)sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 67617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).