N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide

C19H23N3O3S — CID 133287460

IUPACN-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NC(C)c2ccc(SC(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3S/c1-12(2)26-16-8-5-14(6-9-16)13(3)21-17-10-7-15(19(23)20-4)11-18(17)22(24)25/h5-13,21H,1-4H3,(H,20,23)
InChIKeyWJZDSSOZTSAXNT-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.63
Rot. Bonds7

About N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide

N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide (PubChem CID 133287460) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
PubChem CID133287460
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide
SMILESCNC(=O)c1ccc(NC(C)c2ccc(SC(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3S/c1-12(2)26-16-8-5-14(6-9-16)13(3)21-17-10-7-15(19(23)20-4)11-18(17)22(24)25/h5-13,21H,1-4H3,(H,20,23)
InChIKeyWJZDSSOZTSAXNT-UHFFFAOYSA-N
XLogP4.63
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.63
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-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
N-methyl-3-nitro-4-[[(1S)-1-(1,3-thiazol-5-yl)ethyl]amino]benzamide
CID 99802720
N-methyl-4-nitro-3-(1-thiophen-3-ylethylamino)benzamide
CID 82993038
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide (CID 133287460) is N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide is CNC(=O)c1ccc(NC(C)c2ccc(SC(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide?
The InChIKey is WJZDSSOZTSAXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12(2)26-16-8-5-14(6-9-16)13(3)21-17-10-7-15(19(23)20-4)11-18(17)22(24)25/h5-13,21H,1-4H3,(H,20,23).
What are the key properties of N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide?
N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide has a molecular weight of 373.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[1-(4-propan-2-ylsulfanylphenyl)ethylamino]benzamide is sourced from PubChem (CID 133287460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).