3-chloro-4-pentan-3-ylsulfonylaniline

C11H16ClNO2S — CID 81181473

IUPAC3-chloro-4-pentan-3-ylsulfonylaniline
SMILESCCC(CC)S(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-3-9(4-2)16(14,15)11-6-5-8(13)7-10(11)12/h5-7,9H,3-4,13H2,1-2H3
InChIKeyXACXAOGEYOIDAO-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.88
Rot. Bonds4

About 3-chloro-4-pentan-3-ylsulfonylaniline

3-chloro-4-pentan-3-ylsulfonylaniline (PubChem CID 81181473) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 3-chloro-4-pentan-3-ylsulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-pentan-3-ylsulfonylaniline
PubChem CID81181473
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name3-chloro-4-pentan-3-ylsulfonylaniline
SMILESCCC(CC)S(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-3-9(4-2)16(14,15)11-6-5-8(13)7-10(11)12/h5-7,9H,3-4,13H2,1-2H3
InChIKeyXACXAOGEYOIDAO-UHFFFAOYSA-N
XLogP2.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-pentan-3-ylsulfonylaniline 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

4-amino-2-chloro-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265441
4-amino-2-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269143
4-amino-2-chlorobenzenesulfonamide
CID 12533522
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
4-amino-2-chloro-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 64569597
2-(2-chlorophenyl)sulfonylbutan-1-amine
CID 64699189
4-amino-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891916
4-amino-2-chloro-N-ethyl-N-(4-methylphenyl)benzenesulfonamide
CID 62001633
2-(4-amino-2-chlorophenyl)sulfonyl-N-tert-butylpropanamide
CID 81181976
4-amino-N-butyl-2-chloro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111272
3-(4-amino-2-chlorophenyl)sulfonyl-2-methylpropanamide
CID 81181815
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pentan-3-ylsulfonylaniline?
The IUPAC name of 3-chloro-4-pentan-3-ylsulfonylaniline (CID 81181473) is 3-chloro-4-pentan-3-ylsulfonylaniline.
What is the SMILES notation for 3-chloro-4-pentan-3-ylsulfonylaniline?
The canonical SMILES for 3-chloro-4-pentan-3-ylsulfonylaniline is CCC(CC)S(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-pentan-3-ylsulfonylaniline?
The InChIKey is XACXAOGEYOIDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-3-9(4-2)16(14,15)11-6-5-8(13)7-10(11)12/h5-7,9H,3-4,13H2,1-2H3.
What are the key properties of 3-chloro-4-pentan-3-ylsulfonylaniline?
3-chloro-4-pentan-3-ylsulfonylaniline has a molecular weight of 261.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pentan-3-ylsulfonylaniline is sourced from PubChem (CID 81181473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).