2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide

C16H18ClN3O3S2 — CID 51194438

IUPAC2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H18ClN3O3S2/c1-10-7-15(20(19-10)11-5-6-25(22,23)9-11)18-16(21)13-8-12(24-2)3-4-14(13)17/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,21)
InChIKeyRJGBOQKJGLQEDC-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.18
Rot. Bonds4

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

2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide (PubChem CID 51194438) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
PubChem CID51194438
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H18ClN3O3S2/c1-10-7-15(20(19-10)11-5-6-25(22,23)9-11)18-16(21)13-8-12(24-2)3-4-14(13)17/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,21)
InChIKeyRJGBOQKJGLQEDC-UHFFFAOYSA-N
XLogP3.18
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746
4-chloro-3-(diethylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55377353
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
CID 166188654
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]-2-phenylpyrimidine-5-carboxamide
CID 47781441

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide (CID 51194438) is 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide?
The InChIKey is RJGBOQKJGLQEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c1-10-7-15(20(19-10)11-5-6-25(22,23)9-11)18-16(21)13-8-12(24-2)3-4-14(13)17/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide?
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide has a molecular weight of 399.93 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 51194438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).