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

C25H29ClN2O2S — CID 71623289

IUPACN-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H29ClN2O2S/c1-4-27(5-2)24-14-10-22(11-15-24)19-28(18-21-8-12-23(26)13-9-21)31(29,30)25-16-6-20(3)7-17-25/h6-17H,4-5,18-19H2,1-3H3
InChIKeyHQTFIXIGVHWIOU-UHFFFAOYSA-N
MW457.04 g/mol
LogP5.89
Rot. Bonds9

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

N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 71623289) has the molecular formula C25H29ClN2O2S and a molecular weight of 457.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID71623289
Molecular FormulaC25H29ClN2O2S
Molecular Weight457.04 g/mol
Exact Mass456.16
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H29ClN2O2S/c1-4-27(5-2)24-14-10-22(11-15-24)19-28(18-21-8-12-23(26)13-9-21)31(29,30)25-16-6-20(3)7-17-25/h6-17H,4-5,18-19H2,1-3H3
InChIKeyHQTFIXIGVHWIOU-UHFFFAOYSA-N
XLogP5.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.04
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide (CID 71623289) is N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide is CCN(CC)c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is HQTFIXIGVHWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2S/c1-4-27(5-2)24-14-10-22(11-15-24)19-28(18-21-8-12-23(26)13-9-21)31(29,30)25-16-6-20(3)7-17-25/h6-17H,4-5,18-19H2,1-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide?
N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 457.04 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71623289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).