2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

C19H26N4O5S2 — CID 55572077

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H26N4O5S2/c1-13-5-6-17(9-14(13)2)30(27,28)22(4)11-19(24)20-18-10-15(3)21-23(18)16-7-8-29(25,26)12-16/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,20,24)
InChIKeyDCGJEVOYHNIXHH-UHFFFAOYSA-N
MW454.57 g/mol
LogP1.43
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 55572077) has the molecular formula C19H26N4O5S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID55572077
Molecular FormulaC19H26N4O5S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C19H26N4O5S2/c1-13-5-6-17(9-14(13)2)30(27,28)22(4)11-19(24)20-18-10-15(3)21-23(18)16-7-8-29(25,26)12-16/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,20,24)
InChIKeyDCGJEVOYHNIXHH-UHFFFAOYSA-N
XLogP1.43
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 55635543
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 60500154
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide
CID 55469758
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
3-(2,4-dimethylphenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 134043223
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55570392
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377353

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (CID 55572077) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is DCGJEVOYHNIXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S2/c1-13-5-6-17(9-14(13)2)30(27,28)22(4)11-19(24)20-18-10-15(3)21-23(18)16-7-8-29(25,26)12-16/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,20,24).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 55572077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).