N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide

C23H25NO3S2 — CID 5167232

IUPACN-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)N(Cc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C23H25NO3S2/c1-19-9-11-21(12-10-19)18-29(26,27)15-13-23(25)24(17-22-8-5-14-28-22)16-20-6-3-2-4-7-20/h2-12,14H,13,15-18H2,1H3
InChIKeyWOYKRRWJXYAECF-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.59
Rot. Bonds9

About N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide

N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 5167232) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID5167232
Molecular FormulaC23H25NO3S2
Molecular Weight427.59 g/mol
Exact Mass427.13
IUPAC NameN-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)N(Cc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C23H25NO3S2/c1-19-9-11-21(12-10-19)18-29(26,27)15-13-23(25)24(17-22-8-5-14-28-22)16-20-6-3-2-4-7-20/h2-12,14H,13,15-18H2,1H3
InChIKeyWOYKRRWJXYAECF-UHFFFAOYSA-N
XLogP4.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[butyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4562295
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3612818
N-benzyl-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
CID 78782531
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-propylazanium
CID 7417837
2-[butan-2-yl-(4-methylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3409274
N-benzyl-2-[naphthalen-1-ylsulfonyl(propyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5140226
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
CID 7263471
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-[(2R)-butan-2-yl]azanium
CID 7439225
N-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 134034593
N-benzyl-2-[tert-butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060276
N-benzyl-2-[furan-2-ylmethyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3572945
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide (CID 5167232) is N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)N(Cc2ccccc2)Cc2cccs2)cc1.
What is the InChIKey of N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is WOYKRRWJXYAECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-19-9-11-21(12-10-19)18-29(26,27)15-13-23(25)24(17-22-8-5-14-28-22)16-20-6-3-2-4-7-20/h2-12,14H,13,15-18H2,1H3.
What are the key properties of N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 427.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 5167232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).