5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide

C20H28N4O5S2 — CID 55572184

IUPAC5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide
SMILESCc1cc(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H28N4O5S2/c1-13-6-7-16(31(28,29)23-20(3,4)5)11-17(13)19(25)21-18-10-14(2)22-24(18)15-8-9-30(26,27)12-15/h6-7,10-11,15,23H,8-9,12H2,1-5H3,(H,21,25)
InChIKeyKPKWXKLKUOQPHA-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.19
Rot. Bonds5

About 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide

5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide (PubChem CID 55572184) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide
PubChem CID55572184
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide
SMILESCc1cc(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H28N4O5S2/c1-13-6-7-16(31(28,29)23-20(3,4)5)11-17(13)19(25)21-18-10-14(2)22-24(18)15-8-9-30(26,27)12-15/h6-7,10-11,15,23H,8-9,12H2,1-5H3,(H,21,25)
InChIKeyKPKWXKLKUOQPHA-UHFFFAOYSA-N
XLogP2.19
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55572077
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377353
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
CID 42175110
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide?
The IUPAC name of 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide (CID 55572184) is 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide?
The canonical SMILES for 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide is Cc1cc(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide?
The InChIKey is KPKWXKLKUOQPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-13-6-7-16(31(28,29)23-20(3,4)5)11-17(13)19(25)21-18-10-14(2)22-24(18)15-8-9-30(26,27)12-15/h6-7,10-11,15,23H,8-9,12H2,1-5H3,(H,21,25).
What are the key properties of 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide?
5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 55572184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).