4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C24H23N3O4S — CID 26881208

IUPAC4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O4S/c25-24(29)20-11-12-22(21(15-20)27(30)31)32-17-23(28)26(16-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H2,25,29)
InChIKeyTUMZCYRXUQETSG-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.06
Rot. Bonds10

About 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 26881208) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID26881208
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESNC(=O)c1ccc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H23N3O4S/c25-24(29)20-11-12-22(21(15-20)27(30)31)32-17-23(28)26(16-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H2,25,29)
InChIKeyTUMZCYRXUQETSG-UHFFFAOYSA-N
XLogP4.06
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 31784606
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 43059940
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
4-[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26995365

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 26881208) is 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is NC(=O)c1ccc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is TUMZCYRXUQETSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c25-24(29)20-11-12-22(21(15-20)27(30)31)32-17-23(28)26(16-19-9-5-2-6-10-19)14-13-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2,(H2,25,29).
What are the key properties of 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26881208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).