2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide

C10H11ClN2O6S2 — CID 43389408

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H11ClN2O6S2/c11-9-2-1-8(13(14)15)5-10(9)21(18,19)12-7-3-4-20(16,17)6-7/h1-2,5,7,12H,3-4,6H2
InChIKeyQWFNMVVUPQMKQR-UHFFFAOYSA-N
MW354.79 g/mol
LogP0.71
Rot. Bonds4

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide (PubChem CID 43389408) has the molecular formula C10H11ClN2O6S2 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
PubChem CID43389408
Molecular FormulaC10H11ClN2O6S2
Molecular Weight354.79 g/mol
Exact Mass353.97
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C10H11ClN2O6S2/c11-9-2-1-8(13(14)15)5-10(9)21(18,19)12-7-3-4-20(16,17)6-7/h1-2,5,7,12H,3-4,6H2
InChIKeyQWFNMVVUPQMKQR-UHFFFAOYSA-N
XLogP0.71
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
2-chloro-5-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685707
N'-(2-chloro-5-nitrophenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108513508
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
3-(aminomethyl)-4-chloro-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 106059892
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
N-[(2-chloro-5-nitrophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 61058268
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
N-cyclohexyl-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43142170
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide (CID 43389408) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide?
The InChIKey is QWFNMVVUPQMKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O6S2/c11-9-2-1-8(13(14)15)5-10(9)21(18,19)12-7-3-4-20(16,17)6-7/h1-2,5,7,12H,3-4,6H2.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide has a molecular weight of 354.79 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 43389408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).