4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline

C31H42N2O2S — CID 139637025

IUPAC4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(CC)CC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H42N2O2S/c1-5-9-24-33(25-10-6-2)29-22-18-27(19-23-29)31(36(34,35)30-14-12-11-13-15-30)26-16-20-28(21-17-26)32(7-3)8-4/h11-23,31H,5-10,24-25H2,1-4H3
InChIKeyZXMGFGSGGIEGKZ-UHFFFAOYSA-N
MW506.76 g/mol
LogP7.50
Rot. Bonds14

About 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline

4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline (PubChem CID 139637025) has the molecular formula C31H42N2O2S and a molecular weight of 506.76 g/mol. Its IUPAC name is 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline
PubChem CID139637025
Molecular FormulaC31H42N2O2S
Molecular Weight506.76 g/mol
Exact Mass506.30
IUPAC Name4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(CC)CC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H42N2O2S/c1-5-9-24-33(25-10-6-2)29-22-18-27(19-23-29)31(36(34,35)30-14-12-11-13-15-30)26-16-20-28(21-17-26)32(7-3)8-4/h11-23,31H,5-10,24-25H2,1-4H3
InChIKeyZXMGFGSGGIEGKZ-UHFFFAOYSA-N
XLogP7.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

[4-(dibutylamino)phenyl]-triphenylphosphanium
CID 102170052
4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
CID 22095440
1-[4-[butyl(ethyl)amino]phenyl]propan-1-ol
CID 114066751
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
4-[[4-(dibutylamino)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 15131768
N,N-dibutyl-4-phenoxyaniline
CID 70287986
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
sodium 3-(N-ethylanilino)propane-1-sulfonate
CID 23685294
N-butyl-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 43284157
4-[amino(phenyl)methyl]-N,N-diethylaniline
CID 154345063
4-(dibutylamino)benzaldehyde
CID 605391

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline (CID 139637025) is 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline is CCCCN(CCCC)c1ccc(C(c2ccc(N(CC)CC)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline?
The InChIKey is ZXMGFGSGGIEGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2S/c1-5-9-24-33(25-10-6-2)29-22-18-27(19-23-29)31(36(34,35)30-14-12-11-13-15-30)26-16-20-28(21-17-26)32(7-3)8-4/h11-23,31H,5-10,24-25H2,1-4H3.
What are the key properties of 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline?
4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline has a molecular weight of 506.76 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl-[4-(dibutylamino)phenyl]methyl]-N,N-diethylaniline is sourced from PubChem (CID 139637025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).