N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide

C24H27ClN2O3S — CID 71584157

IUPACN-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H27ClN2O3S/c1-4-26(5-2)21-10-6-19(7-11-21)18-27(22-12-8-20(25)9-13-22)31(28,29)24-16-14-23(30-3)15-17-24/h6-17H,4-5,18H2,1-3H3
InChIKeyDGMHOJDWFLMYCK-UHFFFAOYSA-N
MW459.01 g/mol
LogP5.59
Rot. Bonds9

About N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide

N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 71584157) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID71584157
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC NameN-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H27ClN2O3S/c1-4-26(5-2)21-10-6-19(7-11-21)18-27(22-12-8-20(25)9-13-22)31(28,29)24-16-14-23(30-3)15-17-24/h6-17H,4-5,18H2,1-3H3
InChIKeyDGMHOJDWFLMYCK-UHFFFAOYSA-N
XLogP5.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide (CID 71584157) is N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide is CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is DGMHOJDWFLMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-4-26(5-2)21-10-6-19(7-11-21)18-27(22-12-8-20(25)9-13-22)31(28,29)24-16-14-23(30-3)15-17-24/h6-17H,4-5,18H2,1-3H3.
What are the key properties of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide?
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 459.01 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71584157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).