N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide

C16H21N3O4S2 — CID 42175110

IUPACN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-3-13-4-6-15(7-5-13)25(22,23)18-16-10-12(2)17-19(16)14-8-9-24(20,21)11-14/h4-7,10,14,18H,3,8-9,11H2,1-2H3/t14-/m0/s1
InChIKeyZQWZHJOWUDKEQP-AWEZNQCLSA-N
MW383.50 g/mol
LogP1.91
Rot. Bonds5

About N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide (PubChem CID 42175110) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
PubChem CID42175110
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-3-13-4-6-15(7-5-13)25(22,23)18-16-10-12(2)17-19(16)14-8-9-24(20,21)11-14/h4-7,10,14,18H,3,8-9,11H2,1-2H3/t14-/m0/s1
InChIKeyZQWZHJOWUDKEQP-AWEZNQCLSA-N
XLogP1.91
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)pyrazol-5-yl]-4-ethylbenzenesulfonamide
CID 42175097
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)pyrazol-5-yl]-4-ethylbenzenesulfonamide
CID 42175098
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 60500154
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-amine
CID 71879848
N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 97004040
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
5-(tert-butylsulfamoyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-methylbenzamide
CID 55572184
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 55572077
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)pyrazol-5-yl]-3,4-dimethylbenzenesulfonamide
CID 42175093
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide?
The IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide (CID 42175110) is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide?
The InChIKey is ZQWZHJOWUDKEQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-3-13-4-6-15(7-5-13)25(22,23)18-16-10-12(2)17-19(16)14-8-9-24(20,21)11-14/h4-7,10,14,18H,3,8-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide?
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide has a molecular weight of 383.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 42175110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).