N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide

C8H13N3O4S2 — CID 102691826

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C8H13N3O4S2/c1-11(7-3-5-16(12,13)6-7)17(14,15)8-2-4-9-10-8/h2,4,7H,3,5-6H2,1H3,(H,9,10)
InChIKeyJRLQCWHXMSCHFM-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.78
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide (PubChem CID 102691826) has the molecular formula C8H13N3O4S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide
PubChem CID102691826
Molecular FormulaC8H13N3O4S2
Molecular Weight279.34 g/mol
Exact Mass279.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C8H13N3O4S2/c1-11(7-3-5-16(12,13)6-7)17(14,15)8-2-4-9-10-8/h2,4,7H,3,5-6H2,1H3,(H,9,10)
InChIKeyJRLQCWHXMSCHFM-UHFFFAOYSA-N
XLogP-0.78
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazole-5-sulfonamide
CID 102692083
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
N-[(1,1-dioxothiolan-3-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 102692339
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416
N-methyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-1H-pyrazole-5-sulfonamide
CID 102692275
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102693564
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide (CID 102691826) is N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccn[nH]1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide?
The InChIKey is JRLQCWHXMSCHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S2/c1-11(7-3-5-16(12,13)6-7)17(14,15)8-2-4-9-10-8/h2,4,7H,3,5-6H2,1H3,(H,9,10).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide has a molecular weight of 279.34 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 102691826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).