N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

C24H23N3O4S — CID 18905001

IUPACN-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-7-4-8-16(2)22(15)26-23(28)17(3)32-21-12-6-10-19(14-21)25-24(29)18-9-5-11-20(13-18)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28)
InChIKeyBZWSRRYKOFDGBT-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.58
Rot. Bonds7

About N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide

N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18905001) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID18905001
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H23N3O4S/c1-15-7-4-8-16(2)22(15)26-23(28)17(3)32-21-12-6-10-19(14-21)25-24(29)18-9-5-11-20(13-18)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28)
InChIKeyBZWSRRYKOFDGBT-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-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[4-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 22782384
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179
N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 21169434
4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033
3-nitro-N-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 23098947
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18900004
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide (CID 18905001) is N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is Cc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is BZWSRRYKOFDGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-7-4-8-16(2)22(15)26-23(28)17(3)32-21-12-6-10-19(14-21)25-24(29)18-9-5-11-20(13-18)27(30)31/h4-14,17H,1-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide?
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-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-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18905001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).