3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide

C28H40N2O4S — CID 19813902

IUPAC3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCS(C)=O)ccc2C)cc1
InChIInChI=1S/C28H40N2O4S/c1-4-5-6-7-8-9-10-11-19-34-25-16-14-23(15-17-25)28(32)30-26-21-24(13-12-22(26)2)27(31)29-18-20-35(3)33/h12-17,21H,4-11,18-20H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyRWURNMPEVIPRNX-UHFFFAOYSA-N
MW500.71 g/mol
LogP5.88
Rot. Bonds16

About 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide

3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide (PubChem CID 19813902) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide.

Molecular Properties

Compound Name3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
PubChem CID19813902
Molecular FormulaC28H40N2O4S
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCS(C)=O)ccc2C)cc1
InChIInChI=1S/C28H40N2O4S/c1-4-5-6-7-8-9-10-11-19-34-25-16-14-23(15-17-25)28(32)30-26-21-24(13-12-22(26)2)27(31)29-18-20-35(3)33/h12-17,21H,4-11,18-20H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyRWURNMPEVIPRNX-UHFFFAOYSA-N
XLogP5.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
3-[(4-decoxybenzoyl)amino]-4-methoxy-N-pentylbenzamide
CID 19813861
N-butyl-3-[(4-hexadecoxybenzoyl)amino]-4-methylsulfanylbenzamide
CID 19813906
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
CID 17196990

Frequently Asked Questions

What is the IUPAC name of 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide?
The IUPAC name of 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide (CID 19813902) is 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide.
What is the SMILES notation for 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide?
The canonical SMILES for 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCCS(C)=O)ccc2C)cc1.
What is the InChIKey of 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide?
The InChIKey is RWURNMPEVIPRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-4-5-6-7-8-9-10-11-19-34-25-16-14-23(15-17-25)28(32)30-26-21-24(13-12-22(26)2)27(31)29-18-20-35(3)33/h12-17,21H,4-11,18-20H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide?
3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide has a molecular weight of 500.71 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide is sourced from PubChem (CID 19813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).