N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

C31H23N3O4S — CID 18905213

IUPACN-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H23N3O4S/c35-30(23-13-6-15-25(19-23)34(37)38)32-24-14-8-16-26(20-24)39-29(22-10-2-1-3-11-22)31(36)33-28-18-7-12-21-9-4-5-17-27(21)28/h1-20,29H,(H,32,35)(H,33,36)
InChIKeyYWIBAOWHZTYENF-UHFFFAOYSA-N
MW533.61 g/mol
LogP7.47
Rot. Bonds8

About N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905213) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18905213
Molecular FormulaC31H23N3O4S
Molecular Weight533.61 g/mol
Exact Mass533.14
IUPAC NameN-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C31H23N3O4S/c35-30(23-13-6-15-25(19-23)34(37)38)32-24-14-8-16-26(20-24)39-29(22-10-2-1-3-11-22)31(36)33-28-18-7-12-21-9-4-5-17-27(21)28/h1-20,29H,(H,32,35)(H,33,36)
InChIKeyYWIBAOWHZTYENF-UHFFFAOYSA-N
XLogP7.47
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.47
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-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908381
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905195
2-hydroxy-5-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18905245
2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18905531
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905479
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298515
N-[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18900050
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168074
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
methyl 2-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21169046

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18905213) is N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is YWIBAOWHZTYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O4S/c35-30(23-13-6-15-25(19-23)34(37)38)32-24-14-8-16-26(20-24)39-29(22-10-2-1-3-11-22)31(36)33-28-18-7-12-21-9-4-5-17-27(21)28/h1-20,29H,(H,32,35)(H,33,36).
What are the key properties of N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 533.61 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).