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

C23H21N3O4S — CID 18905275

IUPACN-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H21N3O4S/c1-15-5-3-6-18(13-15)24-22(27)16(2)31-21-8-4-7-19(14-21)25-23(28)17-9-11-20(12-10-17)26(29)30/h3-14,16H,1-2H3,(H,24,27)(H,25,28)
InChIKeyCCZLHEPQKUJZGO-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.27
Rot. Bonds7

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

N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18905275) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID18905275
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H21N3O4S/c1-15-5-3-6-18(13-15)24-22(27)16(2)31-21-8-4-7-19(14-21)25-23(28)17-9-11-20(12-10-17)26(29)30/h3-14,16H,1-2H3,(H,24,27)(H,25,28)
InChIKeyCCZLHEPQKUJZGO-UHFFFAOYSA-N
XLogP5.27
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.27
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-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905419
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-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18904994
N-[3-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905300
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905001
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 18905275) is N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is Cc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is CCZLHEPQKUJZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-5-3-6-18(13-15)24-22(27)16(2)31-21-8-4-7-19(14-21)25-23(28)17-9-11-20(12-10-17)26(29)30/h3-14,16H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 435.51 g/mol, XLogP of 5.27, 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-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18905275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).