4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide

C24H29NO4S — CID 86958714

IUPAC4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)Nc2cccc(CS(=O)C3CCOCC3)c2)cc1
InChIInChI=1S/C24H29NO4S/c1-2-18-6-8-20(9-7-18)23(26)10-11-24(27)25-21-5-3-4-19(16-21)17-30(28)22-12-14-29-15-13-22/h3-9,16,22H,2,10-15,17H2,1H3,(H,25,27)
InChIKeyRBCRVGNTPDQACR-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.28
Rot. Bonds9

About 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide

4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide (PubChem CID 86958714) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
PubChem CID86958714
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)Nc2cccc(CS(=O)C3CCOCC3)c2)cc1
InChIInChI=1S/C24H29NO4S/c1-2-18-6-8-20(9-7-18)23(26)10-11-24(27)25-21-5-3-4-19(16-21)17-30(28)22-12-14-29-15-13-22/h3-9,16,22H,2,10-15,17H2,1H3,(H,25,27)
InChIKeyRBCRVGNTPDQACR-UHFFFAOYSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-naphthalen-2-yl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]acetamide
CID 86956969
3-(5-chlorothiophen-2-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956783
3-[4-(difluoromethoxy)phenyl]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956755
N-[3-[(dimethylamino)methyl]phenyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 86979131
N-(3-bromophenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 24643347
3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 86956894
4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
CID 86962233
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956718
4-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]butanamide
CID 119327228
5-(2-fluorophenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]furan-2-carboxamide
CID 86956906
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796
5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 86956771

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide (CID 86958714) is 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)Nc2cccc(CS(=O)C3CCOCC3)c2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide?
The InChIKey is RBCRVGNTPDQACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-2-18-6-8-20(9-7-18)23(26)10-11-24(27)25-21-5-3-4-19(16-21)17-30(28)22-12-14-29-15-13-22/h3-9,16,22H,2,10-15,17H2,1H3,(H,25,27).
What are the key properties of 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide?
4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide has a molecular weight of 427.57 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 86958714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).