4-chloro-2-(oxan-4-ylsulfonyl)aniline

C11H14ClNO3S — CID 81180858

IUPAC4-chloro-2-(oxan-4-ylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H14ClNO3S/c12-8-1-2-10(13)11(7-8)17(14,15)9-3-5-16-6-4-9/h1-2,7,9H,3-6,13H2
InChIKeyRGJWRGHKGMRQMM-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.87
Rot. Bonds2

About 4-chloro-2-(oxan-4-ylsulfonyl)aniline

4-chloro-2-(oxan-4-ylsulfonyl)aniline (PubChem CID 81180858) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 4-chloro-2-(oxan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(oxan-4-ylsulfonyl)aniline
PubChem CID81180858
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name4-chloro-2-(oxan-4-ylsulfonyl)aniline
SMILESNc1ccc(Cl)cc1S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H14ClNO3S/c12-8-1-2-10(13)11(7-8)17(14,15)9-3-5-16-6-4-9/h1-2,7,9H,3-6,13H2
InChIKeyRGJWRGHKGMRQMM-UHFFFAOYSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(oxan-4-ylsulfonyl)aniline 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

2-(oxan-4-ylsulfonyl)aniline
CID 63936905
4-chloro-2-(1,1-dioxothiolan-3-yl)sulfonylaniline
CID 81181045
N-(2-amino-5-chlorophenyl)-N-methyloxane-4-sulfonamide
CID 107465842
5-chloro-2-cycloheptylsulfonylaniline
CID 82935028
6-amino-3-chloro-2-(oxan-4-ylsulfonyl)phenol
CID 123742707
5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline
CID 81175716
4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
4-methyl-2-(4-methylcyclohexyl)sulfonylaniline
CID 81183994
4-chloro-2-(3-methylmorpholin-4-yl)sulfonylaniline
CID 54888902
2-amino-5-chloro-N-(dicyclopropylmethyl)benzenesulfonamide
CID 61479392
6-amino-3-chloro-2-(oxolan-3-ylsulfonyl)phenol
CID 118540723

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-4-ylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-(oxan-4-ylsulfonyl)aniline (CID 81180858) is 4-chloro-2-(oxan-4-ylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-(oxan-4-ylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-(oxan-4-ylsulfonyl)aniline is Nc1ccc(Cl)cc1S(=O)(=O)C1CCOCC1.
What is the InChIKey of 4-chloro-2-(oxan-4-ylsulfonyl)aniline?
The InChIKey is RGJWRGHKGMRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c12-8-1-2-10(13)11(7-8)17(14,15)9-3-5-16-6-4-9/h1-2,7,9H,3-6,13H2.
What are the key properties of 4-chloro-2-(oxan-4-ylsulfonyl)aniline?
4-chloro-2-(oxan-4-ylsulfonyl)aniline has a molecular weight of 275.76 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-4-ylsulfonyl)aniline is sourced from PubChem (CID 81180858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).