2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid

C14H15N3O6S — CID 4304955

IUPAC2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O6S/c1-8-14(9(2)16-15-8)24(20,21)17(6-13(18)19)10-3-4-11-12(5-10)23-7-22-11/h3-5H,6-7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyZILPKEOIPQYEKG-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.04
Rot. Bonds5

About 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid

2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid (PubChem CID 4304955) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid
PubChem CID4304955
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O6S/c1-8-14(9(2)16-15-8)24(20,21)17(6-13(18)19)10-3-4-11-12(5-10)23-7-22-11/h3-5H,6-7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyZILPKEOIPQYEKG-UHFFFAOYSA-N
XLogP1.04
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]acetamide
CID 113063092
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
N-(3,5-dimethylphenyl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]acetamide
CID 20858805
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1001054
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]-N-(3-ethylphenyl)acetamide
CID 20855714
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257740
N-[(2-chlorophenyl)methyl]-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,5-dimethylanilino]acetamide
CID 20858842
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000004
2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetic acid
CID 3453928

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid (CID 4304955) is 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid is Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid?
The InChIKey is ZILPKEOIPQYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-8-14(9(2)16-15-8)24(20,21)17(6-13(18)19)10-3-4-11-12(5-10)23-7-22-11/h3-5H,6-7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid?
2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid has a molecular weight of 353.36 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 4304955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).