[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate

C16H20N2O8S — CID 53242815

IUPAC[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate
SMILESCCOC(=O)C1(C(CNS(C)(=O)=O)OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N2O8S/c1-3-25-15(20)16(8-9-16)13(10-17-27(2,23)24)26-14(19)11-4-6-12(7-5-11)18(21)22/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyMWFUBDSHELKFLJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.01
Rot. Bonds9

About [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate

[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate (PubChem CID 53242815) has the molecular formula C16H20N2O8S and a molecular weight of 400.41 g/mol. Its IUPAC name is [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate
PubChem CID53242815
Molecular FormulaC16H20N2O8S
Molecular Weight400.41 g/mol
Exact Mass400.09
IUPAC Name[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate
SMILESCCOC(=O)C1(C(CNS(C)(=O)=O)OC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N2O8S/c1-3-25-15(20)16(8-9-16)13(10-17-27(2,23)24)26-14(19)11-4-6-12(7-5-11)18(21)22/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyMWFUBDSHELKFLJ-UHFFFAOYSA-N
XLogP1.01
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
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

[1-(1-ethoxycarbonylcyclopropyl)-2-(2,2,2-trichloroethoxycarbonylamino)ethyl] 4-nitrobenzoate
CID 53242816
pentan-3-yl 4-nitrobenzoate
CID 91720901
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
CID 96542030
butan-2-yl 4-nitrobenzoate
CID 591695
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
1,3-dinitrooxypropan-2-yl 4-sulfamoylbenzoate
CID 25132396
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838

Frequently Asked Questions

What is the IUPAC name of [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate?
The IUPAC name of [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate (CID 53242815) is [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate?
The canonical SMILES for [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate is CCOC(=O)C1(C(CNS(C)(=O)=O)OC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate?
The InChIKey is MWFUBDSHELKFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8S/c1-3-25-15(20)16(8-9-16)13(10-17-27(2,23)24)26-14(19)11-4-6-12(7-5-11)18(21)22/h4-7,13,17H,3,8-10H2,1-2H3.
What are the key properties of [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate?
[1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate has a molecular weight of 400.41 g/mol, XLogP of 1.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-ethoxycarbonylcyclopropyl)-2-(methanesulfonamido)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 53242815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).