5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline

C12H16ClNO3S — CID 81175716

IUPAC5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C12H16ClNO3S/c13-10-1-2-12(11(14)7-10)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyAOGFZGWCEDOZRR-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.12
Rot. Bonds3

About 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline

5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline (PubChem CID 81175716) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline
PubChem CID81175716
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C12H16ClNO3S/c13-10-1-2-12(11(14)7-10)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8,14H2
InChIKeyAOGFZGWCEDOZRR-UHFFFAOYSA-N
XLogP2.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(cyclopropylmethylsulfonyl)aniline
CID 81181138
5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline
CID 103143113
6-chloro-7-(oxan-4-ylmethylsulfonyl)-2,3-dihydro-1,4-benzodioxine
CID 71930753
2-(2-amino-4-chlorophenyl)sulfonyl-1-morpholin-4-ylethanone
CID 81175966
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
4-chloro-2-(oxan-4-ylsulfonyl)aniline
CID 81180858
1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
CID 64915585
2-amino-4-chloro-N-(4-ethylcyclohexyl)-N-methylbenzenesulfonamide
CID 63402365
2,4-dichloro-5-(oxan-4-ylmethylsulfonyl)benzoic acid
CID 62385155
5-chloro-2-(2-methylpropylsulfonyl)aniline
CID 81175352
5-chloro-2-cycloheptylsulfonylaniline
CID 82935028
4-[(2-fluorophenyl)sulfonylmethyl]oxane;4-(iodomethyl)oxane
CID 159028930

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline?
The IUPAC name of 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline (CID 81175716) is 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline.
What is the SMILES notation for 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline?
The canonical SMILES for 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline is Nc1cc(Cl)ccc1S(=O)(=O)CC1CCOCC1.
What is the InChIKey of 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline?
The InChIKey is AOGFZGWCEDOZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-10-1-2-12(11(14)7-10)18(15,16)8-9-3-5-17-6-4-9/h1-2,7,9H,3-6,8,14H2.
What are the key properties of 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline?
5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline has a molecular weight of 289.78 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(oxan-4-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81175716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).