4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide

C23H24ClNO2S2 — CID 86702460

IUPAC4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
SMILESCC[C@@H](c1ccccc1)N(Cc1ccc(SC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO2S2/c1-3-23(19-7-5-4-6-8-19)25(17-18-9-13-21(28-2)14-10-18)29(26,27)22-15-11-20(24)12-16-22/h4-16,23H,3,17H2,1-2H3/t23-/m0/s1
InChIKeyOZHYPFVCVKZEHG-QHCPKHFHSA-N
MW446.04 g/mol
LogP6.40
Rot. Bonds8

About 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide

4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide (PubChem CID 86702460) has the molecular formula C23H24ClNO2S2 and a molecular weight of 446.04 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
PubChem CID86702460
Molecular FormulaC23H24ClNO2S2
Molecular Weight446.04 g/mol
Exact Mass445.09
IUPAC Name4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
SMILESCC[C@@H](c1ccccc1)N(Cc1ccc(SC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO2S2/c1-3-23(19-7-5-4-6-8-19)25(17-18-9-13-21(28-2)14-10-18)29(26,27)22-15-11-20(24)12-16-22/h4-16,23H,3,17H2,1-2H3/t23-/m0/s1
InChIKeyOZHYPFVCVKZEHG-QHCPKHFHSA-N
XLogP6.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide (CID 86702460) is 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide is CC[C@@H](c1ccccc1)N(Cc1ccc(SC)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide?
The InChIKey is OZHYPFVCVKZEHG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24ClNO2S2/c1-3-23(19-7-5-4-6-8-19)25(17-18-9-13-21(28-2)14-10-18)29(26,27)22-15-11-20(24)12-16-22/h4-16,23H,3,17H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide?
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide has a molecular weight of 446.04 g/mol, XLogP of 6.40, 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-methylsulfanylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 86702460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).