4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine

C13H22N2O2S — CID 58586711

IUPAC4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
SMILESCCCCS(=O)(=O)CCCNc1ccc(N)cc1
InChIInChI=1S/C13H22N2O2S/c1-2-3-10-18(16,17)11-4-9-15-13-7-5-12(14)6-8-13/h5-8,15H,2-4,9-11,14H2,1H3
InChIKeyCCVMAEVDILFOKF-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.29
Rot. Bonds8

About 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine

4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine (PubChem CID 58586711) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
PubChem CID58586711
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
SMILESCCCCS(=O)(=O)CCCNc1ccc(N)cc1
InChIInChI=1S/C13H22N2O2S/c1-2-3-10-18(16,17)11-4-9-15-13-7-5-12(14)6-8-13/h5-8,15H,2-4,9-11,14H2,1H3
InChIKeyCCVMAEVDILFOKF-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine 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

2-[3-(4-aminoanilino)propylsulfonyl]ethanol
CID 18927034
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
4-[4-(octadecylamino)phenyl]aniline
CID 102249845
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
N-butyl-4-propylsulfonylaniline
CID 43453437
4-butyl-N-(2-propylsulfonylethyl)aniline
CID 106723202
N-[4-(butylamino)phenyl]ethanesulfonamide
CID 54866263
2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
CID 65093265
4-ethylsulfonyl-N-pentylaniline
CID 43453358

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine (CID 58586711) is 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine is CCCCS(=O)(=O)CCCNc1ccc(N)cc1.
What is the InChIKey of 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine?
The InChIKey is CCVMAEVDILFOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-2-3-10-18(16,17)11-4-9-15-13-7-5-12(14)6-8-13/h5-8,15H,2-4,9-11,14H2,1H3.
What are the key properties of 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine?
4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine has a molecular weight of 270.40 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 58586711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).