N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C25H25N3O4S — CID 18905128

IUPACN-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C25H25N3O4S/c1-4-23(25(30)27-20-12-16(2)11-17(3)13-20)33-22-10-6-8-19(15-22)26-24(29)18-7-5-9-21(14-18)28(31)32/h5-15,23H,4H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyZKGOUGQJBKFBDC-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.97
Rot. Bonds8

About N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905128) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18905128
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C25H25N3O4S/c1-4-23(25(30)27-20-12-16(2)11-17(3)13-20)33-22-10-6-8-19(15-22)26-24(29)18-7-5-9-21(14-18)28(31)32/h5-15,23H,4H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyZKGOUGQJBKFBDC-UHFFFAOYSA-N
XLogP5.97
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.97
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-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
2-chloro-5-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905160
N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 19298507
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905135
3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 19298495
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
ethyl 4-(4-methylphenyl)-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]thiophene-3-carboxylate
CID 18910640
3-methoxy-N-[3-[1-(2-methyl-4-nitroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903426

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 18905128) is N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is ZKGOUGQJBKFBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-23(25(30)27-20-12-16(2)11-17(3)13-20)33-22-10-6-8-19(15-22)26-24(29)18-7-5-9-21(14-18)28(31)32/h5-15,23H,4H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 463.56 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).