[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C19H22N4O7S — CID 42975484

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H22N4O7S/c1-3-22(14-7-5-4-6-8-14)18(24)13-30-19(25)12-21-31(28,29)15-9-10-16(20-2)17(11-15)23(26)27/h4-11,20-21H,3,12-13H2,1-2H3
InChIKeyGXJAKPFCRCJBFI-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.51
Rot. Bonds10

About [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 42975484) has the molecular formula C19H22N4O7S and a molecular weight of 450.47 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID42975484
Molecular FormulaC19H22N4O7S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H22N4O7S/c1-3-22(14-7-5-4-6-8-14)18(24)13-30-19(25)12-21-31(28,29)15-9-10-16(20-2)17(11-15)23(26)27/h4-11,20-21H,3,12-13H2,1-2H3
InChIKeyGXJAKPFCRCJBFI-UHFFFAOYSA-N
XLogP1.51
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309101
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 30995341
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309148
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
[2-(N-methylanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 46794889
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 42975484) is [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CCN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is GXJAKPFCRCJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7S/c1-3-22(14-7-5-4-6-8-14)18(24)13-30-19(25)12-21-31(28,29)15-9-10-16(20-2)17(11-15)23(26)27/h4-11,20-21H,3,12-13H2,1-2H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 450.47 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 42975484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).