4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide

C21H28N4O5S2 — CID 31548713

IUPAC4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C21H28N4O5S2/c1-14-20(15(2)25(22-14)18-10-11-31(27,28)13-18)12-24(3)21(26)16-4-8-19(9-5-16)32(29,30)23-17-6-7-17/h4-5,8-9,17-18,23H,6-7,10-13H2,1-3H3/t18-/m0/s1
InChIKeyOGKOCHZSOGKKAN-SFHVURJKSA-N
MW480.61 g/mol
LogP1.57
Rot. Bonds7

About 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide

4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide (PubChem CID 31548713) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
PubChem CID31548713
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC Name4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C21H28N4O5S2/c1-14-20(15(2)25(22-14)18-10-11-31(27,28)13-18)12-24(3)21(26)16-4-8-19(9-5-16)32(29,30)23-17-6-7-17/h4-5,8-9,17-18,23H,6-7,10-13H2,1-3H3/t18-/m0/s1
InChIKeyOGKOCHZSOGKKAN-SFHVURJKSA-N
XLogP1.57
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(5-methylpyrazol-1-yl)benzamide
CID 17429870
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 31548113
4-(difluoromethoxy)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 31544872
tert-butyl N-[4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]phenyl]carbamate
CID 41438657
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
1-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 24528970
methyl 5-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16574247
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17411404
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide (CID 31548713) is 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The InChIKey is OGKOCHZSOGKKAN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-14-20(15(2)25(22-14)18-10-11-31(27,28)13-18)12-24(3)21(26)16-4-8-19(9-5-16)32(29,30)23-17-6-7-17/h4-5,8-9,17-18,23H,6-7,10-13H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide has a molecular weight of 480.61 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylsulfamoyl)-N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 31548713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).