2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide

C24H32N2O3S — CID 4528980

IUPAC2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
SMILESCCCCc1ccc(SCC(NC(C)=O)C(=O)N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C24H32N2O3S/c1-3-4-8-20-11-13-22(14-12-20)30-18-23(25-19(2)28)24(29)26(15-16-27)17-21-9-6-5-7-10-21/h5-7,9-14,23,27H,3-4,8,15-18H2,1-2H3,(H,25,28)
InChIKeyOQTMBESDEOBRQY-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.65
Rot. Bonds12

About 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide

2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide (PubChem CID 4528980) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
PubChem CID4528980
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
SMILESCCCCc1ccc(SCC(NC(C)=O)C(=O)N(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C24H32N2O3S/c1-3-4-8-20-11-13-22(14-12-20)30-18-23(25-19(2)28)24(29)26(15-16-27)17-21-9-6-5-7-10-21/h5-7,9-14,23,27H,3-4,8,15-18H2,1-2H3,(H,25,28)
InChIKeyOQTMBESDEOBRQY-UHFFFAOYSA-N
XLogP3.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide (CID 4528980) is 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide is CCCCc1ccc(SCC(NC(C)=O)C(=O)N(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
The InChIKey is OQTMBESDEOBRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-3-4-8-20-11-13-22(14-12-20)30-18-23(25-19(2)28)24(29)26(15-16-27)17-21-9-6-5-7-10-21/h5-7,9-14,23,27H,3-4,8,15-18H2,1-2H3,(H,25,28).
What are the key properties of 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide?
2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide has a molecular weight of 428.60 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-benzyl-3-(4-butylphenyl)sulfanyl-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 4528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).