4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide

C19H25ClN4O5S2 — CID 55377353

IUPAC4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C19H25ClN4O5S2/c1-4-23(5-2)31(28,29)17-11-14(6-7-16(17)20)19(25)21-18-10-13(3)22-24(18)15-8-9-30(26,27)12-15/h6-7,10-11,15H,4-5,8-9,12H2,1-3H3,(H,21,25)
InChIKeyWQIXPYRHISTJMT-UHFFFAOYSA-N
MW489.02 g/mol
LogP2.49
Rot. Bonds7

About 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide

4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 55377353) has the molecular formula C19H25ClN4O5S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
PubChem CID55377353
Molecular FormulaC19H25ClN4O5S2
Molecular Weight489.02 g/mol
Exact Mass488.10
IUPAC Name4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C19H25ClN4O5S2/c1-4-23(5-2)31(28,29)17-11-14(6-7-16(17)20)19(25)21-18-10-13(3)22-24(18)15-8-9-30(26,27)12-15/h6-7,10-11,15H,4-5,8-9,12H2,1-3H3,(H,21,25)
InChIKeyWQIXPYRHISTJMT-UHFFFAOYSA-N
XLogP2.49
TPSA118.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 47785451
5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide
CID 55572184
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55572077
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377409
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide (CID 55377353) is 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide is CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is WQIXPYRHISTJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O5S2/c1-4-23(5-2)31(28,29)17-11-14(6-7-16(17)20)19(25)21-18-10-13(3)22-24(18)15-8-9-30(26,27)12-15/h6-7,10-11,15H,4-5,8-9,12H2,1-3H3,(H,21,25).
What are the key properties of 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide?
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 489.02 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 55377353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).