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

C23H21N3O4S — CID 22780324

IUPACN-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-5-3-4-6-21(15)25-22(27)16(2)31-20-13-9-18(10-14-20)24-23(28)17-7-11-19(12-8-17)26(29)30/h3-14,16H,1-2H3,(H,24,28)(H,25,27)
InChIKeyUIACWEQDXCXXRU-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.27
Rot. Bonds7

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

N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 22780324) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID22780324
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-5-3-4-6-21(15)25-22(27)16(2)31-20-13-9-18(10-14-20)24-23(28)17-7-11-19(12-8-17)26(29)30/h3-14,16H,1-2H3,(H,24,28)(H,25,27)
InChIKeyUIACWEQDXCXXRU-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

methyl 2-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23097788
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23099046
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 22780324) is N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is Cc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is UIACWEQDXCXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-5-3-4-6-21(15)25-22(27)16(2)31-20-13-9-18(10-14-20)24-23(28)17-7-11-19(12-8-17)26(29)30/h3-14,16H,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[4-[1-(2-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-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 22780324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).