3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride

C12H13Cl2NO4S — CID 62212788

IUPAC3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)C1CCCCO1
InChIInChI=1S/C12H13Cl2NO4S/c13-9-7-8(20(14,17)18)4-5-10(9)15-12(16)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2,(H,15,16)
InChIKeyKSZXTVCPBDCRBI-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.78
Rot. Bonds3

About 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride

3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride (PubChem CID 62212788) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride
PubChem CID62212788
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)C1CCCCO1
InChIInChI=1S/C12H13Cl2NO4S/c13-9-7-8(20(14,17)18)4-5-10(9)15-12(16)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2,(H,15,16)
InChIKeyKSZXTVCPBDCRBI-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-(oxane-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-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
CID 62799378
3,5-dichloro-4-(oxolane-2-carbonylamino)benzenesulfonyl chloride
CID 43103226
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
N-[4-[(2-aminoacetyl)amino]-2-chlorophenyl]oxolane-2-carboxamide
CID 82034974
(2R)-N-(2,5-dichlorophenyl)oxolane-2-carboxamide
CID 1086830
N-(3-chloro-2-methylphenyl)oxane-2-carboxamide
CID 110859024
4-[2-(oxane-2-carbonylamino)ethyl]benzenesulfonyl chloride
CID 62213685
4-chloro-3-(cyclopentylcarbamoyl)benzenesulfonyl chloride
CID 65368103
N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide
CID 42906730
N-[4-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]oxolane-2-carboxamide
CID 60531642
N-(2,3-dichlorophenyl)oxolane-2-carboxamide
CID 3155144
N-(4-bromo-3-chlorophenyl)oxane-2-carboxamide
CID 103824509

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride (CID 62212788) is 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride is O=C(Nc1ccc(S(=O)(=O)Cl)cc1Cl)C1CCCCO1.
What is the InChIKey of 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride?
The InChIKey is KSZXTVCPBDCRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c13-9-7-8(20(14,17)18)4-5-10(9)15-12(16)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2,(H,15,16).
What are the key properties of 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride?
3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride has a molecular weight of 338.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxane-2-carbonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 62212788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).