3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride

C11H11Cl2NO5S — CID 62799378

IUPAC3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)C1COCCO1
InChIInChI=1S/C11H11Cl2NO5S/c12-8-5-7(20(13,16)17)1-2-9(8)14-11(15)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,14,15)
InChIKeyWLHCPJYIFGNMAN-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.62
Rot. Bonds3

About 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride

3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride (PubChem CID 62799378) has the molecular formula C11H11Cl2NO5S and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
PubChem CID62799378
Molecular FormulaC11H11Cl2NO5S
Molecular Weight340.18 g/mol
Exact Mass338.97
IUPAC Name3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)C1COCCO1
InChIInChI=1S/C11H11Cl2NO5S/c12-8-5-7(20(13,16)17)1-2-9(8)14-11(15)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,14,15)
InChIKeyWLHCPJYIFGNMAN-UHFFFAOYSA-N
XLogP1.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride
CID 62212788
N-(2-fluoro-5-sulfamoylphenyl)-1,4-dioxane-2-carboxamide
CID 62803145
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
2-(1,4-dioxane-2-carbonylamino)-5-fluorobenzoic acid
CID 43359644
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
3,5-dichloro-4-(oxolane-2-carbonylamino)benzenesulfonyl chloride
CID 43103226
2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
CID 79954692
3-methyl-4-[(5-methyloxolane-2-carbonyl)amino]benzenesulfonyl chloride
CID 81330911
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
(2R)-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1,4-dioxane-2-carboxamide
CID 95615182

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride (CID 62799378) is 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride is O=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)C1COCCO1.
What is the InChIKey of 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride?
The InChIKey is WLHCPJYIFGNMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO5S/c12-8-5-7(20(13,16)17)1-2-9(8)14-11(15)10-6-18-3-4-19-10/h1-2,5,10H,3-4,6H2,(H,14,15).
What are the key properties of 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride?
3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride has a molecular weight of 340.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 62799378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).