N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H23N3O5S2 — CID 55396338

IUPACN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H23N3O5S2/c1-12-10-17(29(26,27)21(4)5)11-18(13(12)2)20-19(23)14(3)28-16-8-6-15(7-9-16)22(24)25/h6-11,14H,1-5H3,(H,20,23)
InChIKeyRFHLZNZUBSIACD-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.58
Rot. Bonds7

About N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55396338) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55396338
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C19H23N3O5S2/c1-12-10-17(29(26,27)21(4)5)11-18(13(12)2)20-19(23)14(3)28-16-8-6-15(7-9-16)22(24)25/h6-11,14H,1-5H3,(H,20,23)
InChIKeyRFHLZNZUBSIACD-UHFFFAOYSA-N
XLogP3.58
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(methylamino)-5-nitrobenzamide
CID 16963347
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46807006
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-phenoxypropanamide
CID 43032566
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007
N-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 19630854

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55396338) is N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide is Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is RFHLZNZUBSIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-12-10-17(29(26,27)21(4)5)11-18(13(12)2)20-19(23)14(3)28-16-8-6-15(7-9-16)22(24)25/h6-11,14H,1-5H3,(H,20,23).
What are the key properties of N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 437.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55396338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).