N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C24H23N3O4S — CID 18905271

IUPACN-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C
InChIInChI=1S/C24H23N3O4S/c1-15-7-10-20(13-16(15)2)25-23(28)17(3)32-22-6-4-5-19(14-22)26-24(29)18-8-11-21(12-9-18)27(30)31/h4-14,17H,1-3H3,(H,25,28)(H,26,29)
InChIKeyJBHFWSNHMVRHIX-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.58
Rot. Bonds7

About N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905271) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905271
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C
InChIInChI=1S/C24H23N3O4S/c1-15-7-10-20(13-16(15)2)25-23(28)17(3)32-22-6-4-5-19(14-22)26-24(29)18-8-11-21(12-9-18)27(30)31/h4-14,17H,1-3H3,(H,25,28)(H,26,29)
InChIKeyJBHFWSNHMVRHIX-UHFFFAOYSA-N
XLogP5.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.58
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-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
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-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 19298541
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905343
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905300
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905271) is N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C.
What is the InChIKey of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is JBHFWSNHMVRHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-7-10-20(13-16(15)2)25-23(28)17(3)32-22-6-4-5-19(14-22)26-24(29)18-8-11-21(12-9-18)27(30)31/h4-14,17H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).