4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide

C27H31NO3S — CID 18974112

IUPAC4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(CCCc2cc(S(C)=O)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO3S/c1-3-18-28-27(29)23-14-12-21(13-15-23)10-7-11-24-19-25(32(2)30)16-17-26(24)31-20-22-8-5-4-6-9-22/h4-6,8-9,12-17,19H,3,7,10-11,18,20H2,1-2H3,(H,28,29)
InChIKeyNTDGFCKIIBNVNZ-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.32
Rot. Bonds11

About 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide

4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide (PubChem CID 18974112) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide
PubChem CID18974112
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(CCCc2cc(S(C)=O)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C27H31NO3S/c1-3-18-28-27(29)23-14-12-21(13-15-23)10-7-11-24-19-25(32(2)30)16-17-26(24)31-20-22-8-5-4-6-9-22/h4-6,8-9,12-17,19H,3,7,10-11,18,20H2,1-2H3,(H,28,29)
InChIKeyNTDGFCKIIBNVNZ-UHFFFAOYSA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenylmethoxy-N-propylbenzamide
CID 4958389
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
methyl 4-[3-(3-methyl-5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]benzoate
CID 70346310
4-methylsulfinyl-N-[3-(2-phenylethoxy)propyl]benzamide
CID 86821054
4-[3-(5-chloro-2-phenylmethoxyphenyl)propyl]-N-phenylsulfanylbenzamide
CID 18974012
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
N-(4-phenylmethoxy-3-propylphenyl)acetamide
CID 57080743
2-hydroxy-1-(4-phenylmethoxy-3-propylphenyl)ethanone
CID 19910752
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
1-[(4-fluorosulfinyloxyphenoxy)methyl]-4-(propylcarbamoyl)benzene
CID 177004898
3-methoxy-N-(3-phenoxypropyl)-4-phenylmethoxybenzamide
CID 55431173

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide?
The IUPAC name of 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide (CID 18974112) is 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide.
What is the SMILES notation for 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide?
The canonical SMILES for 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide is CCCNC(=O)c1ccc(CCCc2cc(S(C)=O)ccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide?
The InChIKey is NTDGFCKIIBNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-3-18-28-27(29)23-14-12-21(13-15-23)10-7-11-24-19-25(32(2)30)16-17-26(24)31-20-22-8-5-4-6-9-22/h4-6,8-9,12-17,19H,3,7,10-11,18,20H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide?
4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide has a molecular weight of 449.62 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylsulfinyl-2-phenylmethoxyphenyl)propyl]-N-propylbenzamide is sourced from PubChem (CID 18974112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).