N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline

C20H28N2O2S — CID 6453814

IUPACN-butyl-4-[4-(butylamino)phenyl]sulfonylaniline
SMILESCCCCNc1ccc(S(=O)(=O)c2ccc(NCCCC)cc2)cc1
InChIInChI=1S/C20H28N2O2S/c1-3-5-15-21-17-7-11-19(12-8-17)25(23,24)20-13-9-18(10-14-20)22-16-6-4-2/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyWSOHWFXCGBXFHH-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.94
Rot. Bonds10

About N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline

N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline (PubChem CID 6453814) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline.

Molecular Properties

Compound NameN-butyl-4-[4-(butylamino)phenyl]sulfonylaniline
PubChem CID6453814
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC NameN-butyl-4-[4-(butylamino)phenyl]sulfonylaniline
SMILESCCCCNc1ccc(S(=O)(=O)c2ccc(NCCCC)cc2)cc1
InChIInChI=1S/C20H28N2O2S/c1-3-5-15-21-17-7-11-19(12-8-17)25(23,24)20-13-9-18(10-14-20)22-16-6-4-2/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyWSOHWFXCGBXFHH-UHFFFAOYSA-N
XLogP4.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline?
The IUPAC name of N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline (CID 6453814) is N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline.
What is the SMILES notation for N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline?
The canonical SMILES for N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline is CCCCNc1ccc(S(=O)(=O)c2ccc(NCCCC)cc2)cc1.
What is the InChIKey of N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline?
The InChIKey is WSOHWFXCGBXFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-3-5-15-21-17-7-11-19(12-8-17)25(23,24)20-13-9-18(10-14-20)22-16-6-4-2/h7-14,21-22H,3-6,15-16H2,1-2H3.
What are the key properties of N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline?
N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline has a molecular weight of 360.52 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-(butylamino)phenyl]sulfonylaniline is sourced from PubChem (CID 6453814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).