[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C19H21ClN4O7S — CID 55309148

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O7S/c1-12(13-3-5-14(20)6-4-13)23-18(25)11-31-19(26)10-22-32(29,30)15-7-8-16(21-2)17(9-15)24(27)28/h3-9,12,21-22H,10-11H2,1-2H3,(H,23,25)
InChIKeyOPTQRDKWWSFKBX-UHFFFAOYSA-N
MW484.92 g/mol
LogP1.99
Rot. Bonds10

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 55309148) has the molecular formula C19H21ClN4O7S and a molecular weight of 484.92 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID55309148
Molecular FormulaC19H21ClN4O7S
Molecular Weight484.92 g/mol
Exact Mass484.08
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O7S/c1-12(13-3-5-14(20)6-4-13)23-18(25)11-31-19(26)10-22-32(29,30)15-7-8-16(21-2)17(9-15)24(27)28/h3-9,12,21-22H,10-11H2,1-2H3,(H,23,25)
InChIKeyOPTQRDKWWSFKBX-UHFFFAOYSA-N
XLogP1.99
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 51.99
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

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 30995341
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700
[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42975484
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 40855373
(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 18280359
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 55309148) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is OPTQRDKWWSFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O7S/c1-12(13-3-5-14(20)6-4-13)23-18(25)11-31-19(26)10-22-32(29,30)15-7-8-16(21-2)17(9-15)24(27)28/h3-9,12,21-22H,10-11H2,1-2H3,(H,23,25).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 484.92 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 55309148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).