2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline

C13H18ClNO3S — CID 81200951

IUPAC2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)CCCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO3S/c14-12-9-11(5-6-13(12)15)19(16,17)8-2-4-10-3-1-7-18-10/h5-6,9-10H,1-4,7-8,15H2
InChIKeyCBPAZGQVJDBJHW-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.66
Rot. Bonds5

About 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline

2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline (PubChem CID 81200951) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
PubChem CID81200951
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
SMILESNc1ccc(S(=O)(=O)CCCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClNO3S/c14-12-9-11(5-6-13(12)15)19(16,17)8-2-4-10-3-1-7-18-10/h5-6,9-10H,1-4,7-8,15H2
InChIKeyCBPAZGQVJDBJHW-UHFFFAOYSA-N
XLogP2.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.66
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

3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81192653
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone
CID 65159863
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
2-chloro-4-(2-morpholin-4-ylethylsulfonyl)aniline
CID 81202042
3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597
2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 81202020
3-chloro-4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247341
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
CID 81185902
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline (CID 81200951) is 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline is Nc1ccc(S(=O)(=O)CCCC2CCCO2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
The InChIKey is CBPAZGQVJDBJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c14-12-9-11(5-6-13(12)15)19(16,17)8-2-4-10-3-1-7-18-10/h5-6,9-10H,1-4,7-8,15H2.
What are the key properties of 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline?
2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline has a molecular weight of 303.81 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(oxolan-2-yl)propylsulfonyl]aniline is sourced from PubChem (CID 81200951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).