[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C15H22N4O8S — CID 55309127

IUPAC[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)COC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O8S/c1-10(8-26-3)18-14(20)9-27-15(21)7-17-28(24,25)11-4-5-12(16-2)13(6-11)19(22)23/h4-6,10,16-17H,7-9H2,1-3H3,(H,18,20)
InChIKeyBXUYZHQZCXBCCS-UHFFFAOYSA-N
MW418.43 g/mol
LogP-0.39
Rot. Bonds11

About [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 55309127) has the molecular formula C15H22N4O8S and a molecular weight of 418.43 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID55309127
Molecular FormulaC15H22N4O8S
Molecular Weight418.43 g/mol
Exact Mass418.12
IUPAC Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)COC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O8S/c1-10(8-26-3)18-14(20)9-27-15(21)7-17-28(24,25)11-4-5-12(16-2)13(6-11)19(22)23/h4-6,10,16-17H,7-9H2,1-3H3,(H,18,20)
InChIKeyBXUYZHQZCXBCCS-UHFFFAOYSA-N
XLogP-0.39
TPSA165.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309148
[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-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42975484
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664626
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 4841722

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 55309127) is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(C)COC)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is BXUYZHQZCXBCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O8S/c1-10(8-26-3)18-14(20)9-27-15(21)7-17-28(24,25)11-4-5-12(16-2)13(6-11)19(22)23/h4-6,10,16-17H,7-9H2,1-3H3,(H,18,20).
What are the key properties of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 418.43 g/mol, XLogP of -0.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 55309127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).