4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide

C29H26ClNO2S — CID 18974012

IUPAC4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide
SMILESO=C(NSc1ccccc1)c1ccc(CCCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C29H26ClNO2S/c30-26-18-19-28(33-21-23-8-3-1-4-9-23)25(20-26)11-7-10-22-14-16-24(17-15-22)29(32)31-34-27-12-5-2-6-13-27/h1-6,8-9,12-20H,7,10-11,21H2,(H,31,32)
InChIKeyYOBXYAZZQSUKSN-UHFFFAOYSA-N
MW488.05 g/mol
LogP7.53
Rot. Bonds10

About 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide

4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide (PubChem CID 18974012) has the molecular formula C29H26ClNO2S and a molecular weight of 488.05 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide.

Molecular Properties

Compound Name4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide
PubChem CID18974012
Molecular FormulaC29H26ClNO2S
Molecular Weight488.05 g/mol
Exact Mass487.14
IUPAC Name4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide
SMILESO=C(NSc1ccccc1)c1ccc(CCCc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C29H26ClNO2S/c30-26-18-19-28(33-21-23-8-3-1-4-9-23)25(20-26)11-7-10-22-14-16-24(17-15-22)29(32)31-34-27-12-5-2-6-13-27/h1-6,8-9,12-20H,7,10-11,21H2,(H,31,32)
InChIKeyYOBXYAZZQSUKSN-UHFFFAOYSA-N
XLogP7.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide
CID 18974112
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]formamide
CID 174489903
2-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]benzonitrile
CID 67658901
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide?
The IUPAC name of 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide (CID 18974012) is 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide.
What is the SMILES notation for 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide?
The canonical SMILES for 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide is O=C(NSc1ccccc1)c1ccc(CCCc2cc(Cl)ccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide?
The InChIKey is YOBXYAZZQSUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO2S/c30-26-18-19-28(33-21-23-8-3-1-4-9-23)25(20-26)11-7-10-22-14-16-24(17-15-22)29(32)31-34-27-12-5-2-6-13-27/h1-6,8-9,12-20H,7,10-11,21H2,(H,31,32).
What are the key properties of 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide?
4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide has a molecular weight of 488.05 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide is sourced from PubChem (CID 18974012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).