4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline

C13H18ClNO3S — CID 116525462

IUPAC4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
SMILESCC1(C)CCC(CS(=O)(=O)c2cc(Cl)ccc2N)O1
InChIInChI=1S/C13H18ClNO3S/c1-13(2)6-5-10(18-13)8-19(16,17)12-7-9(14)3-4-11(12)15/h3-4,7,10H,5-6,8,15H2,1-2H3
InChIKeyGYINTQAESOESNT-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.65
Rot. Bonds3

About 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline

4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline (PubChem CID 116525462) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
PubChem CID116525462
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
SMILESCC1(C)CCC(CS(=O)(=O)c2cc(Cl)ccc2N)O1
InChIInChI=1S/C13H18ClNO3S/c1-13(2)6-5-10(18-13)8-19(16,17)12-7-9(14)3-4-11(12)15/h3-4,7,10H,5-6,8,15H2,1-2H3
InChIKeyGYINTQAESOESNT-UHFFFAOYSA-N
XLogP2.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.65
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
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 116521915
5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
CID 116525458
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
4-bromo-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 116521917
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline
CID 103143113
2-(2-amino-5-chlorophenyl)sulfonyl-N-cyclopropyl-N-ethylacetamide
CID 81179982
4-chloro-2-[(5-ethylthiophen-2-yl)methylsulfonyl]aniline
CID 81180425
(2S)-2-[(2,5-dichlorophenyl)sulfonylmethyl]oxirane
CID 130493441
2-(2-tert-butylsulfonylethylsulfonyl)-4-chloroaniline
CID 106735680
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline?
The IUPAC name of 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline (CID 116525462) is 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline?
The canonical SMILES for 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline is CC1(C)CCC(CS(=O)(=O)c2cc(Cl)ccc2N)O1.
What is the InChIKey of 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline?
The InChIKey is GYINTQAESOESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-13(2)6-5-10(18-13)8-19(16,17)12-7-9(14)3-4-11(12)15/h3-4,7,10H,5-6,8,15H2,1-2H3.
What are the key properties of 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline?
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline has a molecular weight of 303.81 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline is sourced from PubChem (CID 116525462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).