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

C20H28N4O5S2 — CID 4855540

IUPAC4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H28N4O5S2/c1-14-19(15(2)24(21-14)17-10-11-30(26,27)13-17)12-23(5)20(25)16-6-8-18(9-7-16)31(28,29)22(3)4/h6-9,17H,10-13H2,1-5H3
InChIKeyQQLJRWNDBSADNT-UHFFFAOYSA-N
MW468.60 g/mol
LogP1.38
Rot. Bonds6

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

4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide (PubChem CID 4855540) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
PubChem CID4855540
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H28N4O5S2/c1-14-19(15(2)24(21-14)17-10-11-30(26,27)13-17)12-23(5)20(25)16-6-8-18(9-7-16)31(28,29)22(3)4/h6-9,17H,10-13H2,1-5H3
InChIKeyQQLJRWNDBSADNT-UHFFFAOYSA-N
XLogP1.38
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide with MolForge

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Related Compounds

4-[(dimethylamino)sulfonyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide
CID 894979
(3,5-dimethyl-1H-pyrazol-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 975014
(3,5-Dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2130720
US9156811, Ddd73238
CID 58561386
1-[(1-benzoyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane
CID 7216874
4-chloro-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 16315672
N-(2-tert-butyl-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-4-[(diethylamino)sulfonyl]benzamide
CID 3240427
US9156811, Ddd73243
CID 58561337
N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
CID 2819955
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methylsulfonylbenzamide
CID 8944101
1-[4-(3,5-Dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-ethylurea
CID 13224087
1-[4-(3,5-Dimethylpyrazole-1-carbonyl)phenyl]sulfonyl-3-propylurea
CID 13224088

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide (CID 4855540) is 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The InChIKey is QQLJRWNDBSADNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-14-19(15(2)24(21-14)17-10-11-30(26,27)13-17)12-23(5)20(25)16-6-8-18(9-7-16)31(28,29)22(3)4/h6-9,17H,10-13H2,1-5H3.
What are the key properties of 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 4855540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).