4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline

C10H12ClNO4S2 — CID 81181045

IUPAC4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H12ClNO4S2/c11-7-1-2-9(12)10(5-7)18(15,16)8-3-4-17(13,14)6-8/h1-2,5,8H,3-4,6,12H2
InChIKeyUUTAIGPEXZSTIR-UHFFFAOYSA-N
MW309.80 g/mol
LogP0.88
Rot. Bonds2

About 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline

4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline (PubChem CID 81181045) has the molecular formula C10H12ClNO4S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline
PubChem CID81181045
Molecular FormulaC10H12ClNO4S2
Molecular Weight309.80 g/mol
Exact Mass308.99
IUPAC Name4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H12ClNO4S2/c11-7-1-2-9(12)10(5-7)18(15,16)8-3-4-17(13,14)6-8/h1-2,5,8H,3-4,6,12H2
InChIKeyUUTAIGPEXZSTIR-UHFFFAOYSA-N
XLogP0.88
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfonylaniline
CID 61367424
4-chloro-2-(oxan-4-ylsulfonyl)aniline
CID 81180858
2,5-dichloro-3-(1,1-dioxothiolan-3-yl)sulfonylbenzoic acid
CID 61057559
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
2-(1,1-dioxothiolan-3-yl)sulfonylpyridin-3-amine
CID 61366886
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996892
4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
5-chloro-2-cycloheptylsulfonylaniline
CID 82935028
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-ethylbenzenesulfonyl chloride
CID 22692478
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
The IUPAC name of 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline (CID 81181045) is 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline.
What is the SMILES notation for 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
The canonical SMILES for 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline is Nc1ccc(Cl)cc1S(=O)(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
The InChIKey is UUTAIGPEXZSTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S2/c11-7-1-2-9(12)10(5-7)18(15,16)8-3-4-17(13,14)6-8/h1-2,5,8H,3-4,6,12H2.
What are the key properties of 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline?
4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline has a molecular weight of 309.80 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline is sourced from PubChem (CID 81181045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).