N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C24H23N3O4S — CID 18905419

IUPACN-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H23N3O4S/c1-3-22(24(29)26-18-7-4-6-16(2)14-18)32-21-9-5-8-19(15-21)25-23(28)17-10-12-20(13-11-17)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyUZNOUJRZLRIMKC-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.66
Rot. Bonds8

About N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905419) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905419
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C24H23N3O4S/c1-3-22(24(29)26-18-7-4-6-16(2)14-18)32-21-9-5-8-19(15-21)25-23(28)17-10-12-20(13-11-17)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyUZNOUJRZLRIMKC-UHFFFAOYSA-N
XLogP5.66
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.66
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-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905415
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
4-nitro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18905455
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905404
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905434
4-nitro-N-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 19318673
N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905421
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905419) is N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is UZNOUJRZLRIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-22(24(29)26-18-7-4-6-16(2)14-18)32-21-9-5-8-19(15-21)25-23(28)17-10-12-20(13-11-17)27(30)31/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 5.66, 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-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).