4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide

C24H27ClN2O2S — CID 71584279

IUPAC4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN2O2S/c1-4-26(5-2)22-14-8-20(9-15-22)18-27(23-12-6-19(3)7-13-23)30(28,29)24-16-10-21(25)11-17-24/h6-17H,4-5,18H2,1-3H3
InChIKeyDEHAAMLMSFLDOS-UHFFFAOYSA-N
MW443.01 g/mol
LogP5.89
Rot. Bonds8

About 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide

4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 71584279) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID71584279
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN2O2S/c1-4-26(5-2)22-14-8-20(9-15-22)18-27(23-12-6-19(3)7-13-23)30(28,29)24-16-10-21(25)11-17-24/h6-17H,4-5,18H2,1-3H3
InChIKeyDEHAAMLMSFLDOS-UHFFFAOYSA-N
XLogP5.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide (CID 71584279) is 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide is CCN(CC)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is DEHAAMLMSFLDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-4-26(5-2)22-14-8-20(9-15-22)18-27(23-12-6-19(3)7-13-23)30(28,29)24-16-10-21(25)11-17-24/h6-17H,4-5,18H2,1-3H3.
What are the key properties of 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide?
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 443.01 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 71584279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).