5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline

C12H16ClNO3S — CID 103143113

IUPAC5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline
SMILESCC1CCC(CS(=O)(=O)c2ccc(Cl)cc2N)O1
InChIInChI=1S/C12H16ClNO3S/c1-8-2-4-10(17-8)7-18(15,16)12-5-3-9(13)6-11(12)14/h3,5-6,8,10H,2,4,7,14H2,1H3
InChIKeyXTTIEIQHQCPCCN-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.26
Rot. Bonds3

About 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline

5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline (PubChem CID 103143113) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline
PubChem CID103143113
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline
SMILESCC1CCC(CS(=O)(=O)c2ccc(Cl)cc2N)O1
InChIInChI=1S/C12H16ClNO3S/c1-8-2-4-10(17-8)7-18(15,16)12-5-3-9(13)6-11(12)14/h3,5-6,8,10H,2,4,7,14H2,1H3
InChIKeyXTTIEIQHQCPCCN-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

[5-Chloro-2-(propylsulfonyl)phenyl]amine
CID 5298560
Benzenamine, 5-chloro-2-(methylsulfonyl)-
CID 120138
3-Chloro-4-(2-methoxyethanesulfonyl)aniline
CID 81182388
5-Chloro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 54962029
5-Chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
CID 54962374
5-Chloro-2-ethylsulfonyl-4-fluoroaniline
CID 66077366
5-Chloro-4-fluoro-2-propylsulfonylaniline
CID 66077367
5-Chloro-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174732
5-Chloro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]aniline
CID 81174735
5-Chloro-2-(2,2-difluoroethylsulfonyl)aniline
CID 81174739
5-Chloro-2-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81174951
5-Chloro-2-(3-fluoropropylsulfonyl)aniline
CID 81175377

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline?
The IUPAC name of 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline (CID 103143113) is 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline is CC1CCC(CS(=O)(=O)c2ccc(Cl)cc2N)O1.
What is the InChIKey of 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline?
The InChIKey is XTTIEIQHQCPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8-2-4-10(17-8)7-18(15,16)12-5-3-9(13)6-11(12)14/h3,5-6,8,10H,2,4,7,14H2,1H3.
What are the key properties of 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline?
5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline has a molecular weight of 289.78 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline is sourced from PubChem (CID 103143113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).