3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile

C23H21ClN2OS — CID 143020370

IUPAC3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile
SMILESCOc1ccc(SNCC(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C23H21ClN2OS/c1-27-22-9-11-23(12-10-22)28-26-16-20(13-17-5-7-21(24)8-6-17)19-4-2-3-18(14-19)15-25/h2-12,14,20,26H,13,16H2,1H3
InChIKeyLVKLQTIXHQOZIN-UHFFFAOYSA-N
MW408.95 g/mol
LogP5.84
Rot. Bonds8

About 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile

3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile (PubChem CID 143020370) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile
PubChem CID143020370
Molecular FormulaC23H21ClN2OS
Molecular Weight408.95 g/mol
Exact Mass408.11
IUPAC Name3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile
SMILESCOc1ccc(SNCC(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C23H21ClN2OS/c1-27-22-9-11-23(12-10-22)28-26-16-20(13-17-5-7-21(24)8-6-17)19-4-2-3-18(14-19)15-25/h2-12,14,20,26H,13,16H2,1H3
InChIKeyLVKLQTIXHQOZIN-UHFFFAOYSA-N
XLogP5.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile (CID 143020370) is 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile is COc1ccc(SNCC(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile?
The InChIKey is LVKLQTIXHQOZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c1-27-22-9-11-23(12-10-22)28-26-16-20(13-17-5-7-21(24)8-6-17)19-4-2-3-18(14-19)15-25/h2-12,14,20,26H,13,16H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile?
3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile has a molecular weight of 408.95 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-[(4-methoxyphenyl)sulfanylamino]propan-2-yl]benzonitrile is sourced from PubChem (CID 143020370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).