N-butyl-4-propylsulfonylaniline

C13H21NO2S — CID 43453437

IUPACN-butyl-4-propylsulfonylaniline
SMILESCCCCNc1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C13H21NO2S/c1-3-5-10-14-12-6-8-13(9-7-12)17(15,16)11-4-2/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyOXKSYECDCFZCSU-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.08
Rot. Bonds7

About N-butyl-4-propylsulfonylaniline

N-butyl-4-propylsulfonylaniline (PubChem CID 43453437) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-butyl-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-butyl-4-propylsulfonylaniline
PubChem CID43453437
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-butyl-4-propylsulfonylaniline
SMILESCCCCNc1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C13H21NO2S/c1-3-5-10-14-12-6-8-13(9-7-12)17(15,16)11-4-2/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyOXKSYECDCFZCSU-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-4-propylsulfonylaniline 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-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-ethylsulfonyl-N-pentylaniline
CID 43453358
N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
CID 106154661
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
CID 114468837
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
4-(butylamino)-N-propan-2-ylbenzenesulfonamide
CID 43383407
N-[4-(butylamino)phenyl]ethanesulfonamide
CID 54866263
N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-propylsulfonylaniline?
The IUPAC name of N-butyl-4-propylsulfonylaniline (CID 43453437) is N-butyl-4-propylsulfonylaniline.
What is the SMILES notation for N-butyl-4-propylsulfonylaniline?
The canonical SMILES for N-butyl-4-propylsulfonylaniline is CCCCNc1ccc(S(=O)(=O)CCC)cc1.
What is the InChIKey of N-butyl-4-propylsulfonylaniline?
The InChIKey is OXKSYECDCFZCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-5-10-14-12-6-8-13(9-7-12)17(15,16)11-4-2/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of N-butyl-4-propylsulfonylaniline?
N-butyl-4-propylsulfonylaniline has a molecular weight of 255.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-propylsulfonylaniline is sourced from PubChem (CID 43453437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).