N-(3-chloropropyl)-4-ethylsulfonylaniline

C11H16ClNO2S — CID 65029662

IUPACN-(3-chloropropyl)-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCCCCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-2-16(14,15)11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,8-9H2,1H3
InChIKeyPUFMJYZPSAAGBR-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.52
Rot. Bonds6

About N-(3-chloropropyl)-4-ethylsulfonylaniline

N-(3-chloropropyl)-4-ethylsulfonylaniline (PubChem CID 65029662) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-ethylsulfonylaniline
PubChem CID65029662
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC NameN-(3-chloropropyl)-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCCCCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-2-16(14,15)11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,8-9H2,1H3
InChIKeyPUFMJYZPSAAGBR-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloropropyl)-4-ethylsulfonylaniline 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-ethylsulfonyl-N-pentylaniline
CID 43453358
6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-ethylsulfonyl-N-(3-phenylpropyl)aniline
CID 43689628
N-butyl-4-propylsulfonylaniline
CID 43453437
4-(5-chloropentylamino)-N,N-dimethylbenzenesulfonamide
CID 107320547
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
N'-ethyl-N-(4-ethylsulfonylphenyl)-N'-methylethane-1,2-diamine
CID 62642355
N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
CID 106154661
4-ethylsulfonyl-N-(2-propan-2-yloxyethyl)aniline
CID 113250557
3-[2-(4-ethylsulfonylanilino)ethylsulfanyl]propan-1-ol
CID 102846331
N-(2,2-dimethylbutyl)-4-ethylsulfonylaniline
CID 103462508

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-ethylsulfonylaniline?
The IUPAC name of N-(3-chloropropyl)-4-ethylsulfonylaniline (CID 65029662) is N-(3-chloropropyl)-4-ethylsulfonylaniline.
What is the SMILES notation for N-(3-chloropropyl)-4-ethylsulfonylaniline?
The canonical SMILES for N-(3-chloropropyl)-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCCCCl)cc1.
What is the InChIKey of N-(3-chloropropyl)-4-ethylsulfonylaniline?
The InChIKey is PUFMJYZPSAAGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-2-16(14,15)11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of N-(3-chloropropyl)-4-ethylsulfonylaniline?
N-(3-chloropropyl)-4-ethylsulfonylaniline has a molecular weight of 261.77 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-ethylsulfonylaniline is sourced from PubChem (CID 65029662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).