[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C19H22N4O7S — CID 42977156

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O7S/c1-12-5-4-6-14(9-12)22-19(25)13(2)30-18(24)11-21-31(28,29)15-7-8-16(20-3)17(10-15)23(26)27/h4-10,13,20-21H,11H2,1-3H3,(H,22,25)
InChIKeyXCYIZUHXEJFASR-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.79
Rot. Bonds9

About [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 42977156) has the molecular formula C19H22N4O7S and a molecular weight of 450.47 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID42977156
Molecular FormulaC19H22N4O7S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O7S/c1-12-5-4-6-14(9-12)22-19(25)13(2)30-18(24)11-21-31(28,29)15-7-8-16(20-3)17(10-15)23(26)27/h4-10,13,20-21H,11H2,1-3H3,(H,22,25)
InChIKeyXCYIZUHXEJFASR-UHFFFAOYSA-N
XLogP1.79
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41153193
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 4833546
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 42977156) is [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CNc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is XCYIZUHXEJFASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7S/c1-12-5-4-6-14(9-12)22-19(25)13(2)30-18(24)11-21-31(28,29)15-7-8-16(20-3)17(10-15)23(26)27/h4-10,13,20-21H,11H2,1-3H3,(H,22,25).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 450.47 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 42977156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).