N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide

C23H21N3O4S — CID 18905849

IUPACN-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O4S/c1-16(23(28)25-18-10-12-20(13-11-18)26(29)30)31-21-9-5-8-19(15-21)24-22(27)14-17-6-3-2-4-7-17/h2-13,15-16H,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyNEYNMCXMYOTNDU-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.90
Rot. Bonds8

About N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide

N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide (PubChem CID 18905849) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
PubChem CID18905849
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O4S/c1-16(23(28)25-18-10-12-20(13-11-18)26(29)30)31-21-9-5-8-19(15-21)24-22(27)14-17-6-3-2-4-7-17/h2-13,15-16H,14H2,1H3,(H,24,27)(H,25,28)
InChIKeyNEYNMCXMYOTNDU-UHFFFAOYSA-N
XLogP4.90
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
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

N-(3-methylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905851
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-(2-bromophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905829
N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-(2-methoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905866
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311643
4-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897042
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide (CID 18905849) is N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide?
The InChIKey is NEYNMCXMYOTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16(23(28)25-18-10-12-20(13-11-18)26(29)30)31-21-9-5-8-19(15-21)24-22(27)14-17-6-3-2-4-7-17/h2-13,15-16H,14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide?
N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide has a molecular weight of 435.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 18905849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).