2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide

C21H22N4O5S — CID 5307437

IUPAC2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C21H22N4O5S/c1-13-4-6-16(7-5-13)22-20(26)11-25(17-8-9-18-19(10-17)30-12-29-18)31(27,28)21-14(2)23-24-15(21)3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyHGYDVWVXAJECBR-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.90
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide

2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide (PubChem CID 5307437) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide
PubChem CID5307437
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C21H22N4O5S/c1-13-4-6-16(7-5-13)22-20(26)11-25(17-8-9-18-19(10-17)30-12-29-18)31(27,28)21-14(2)23-24-15(21)3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyHGYDVWVXAJECBR-UHFFFAOYSA-N
XLogP2.90
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide (CID 5307437) is 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is HGYDVWVXAJECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-13-4-6-16(7-5-13)22-20(26)11-25(17-8-9-18-19(10-17)30-12-29-18)31(27,28)21-14(2)23-24-15(21)3/h4-10H,11-12H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide?
2-[1,3-benzodioxol-5-yl-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 442.50 g/mol, XLogP of 2.90, 6 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]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).