methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate

C11H14N2O6S — CID 2054576

IUPACmethyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-19-11(14)3-2-8-12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-7,12H,2-3,8H2,1H3
InChIKeyOPMBGYONJYEPSH-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.83
Rot. Bonds7

About methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate

methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 2054576) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID2054576
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Namemethyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-19-11(14)3-2-8-12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-7,12H,2-3,8H2,1H3
InChIKeyOPMBGYONJYEPSH-UHFFFAOYSA-N
XLogP0.83
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
4-(methylamino)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119752364
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645110
N-[3-(2-methylpropoxy)propyl]-4-nitrobenzenesulfonamide
CID 26544689
N-[3-(methylamino)propyl]-3-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 119430375
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
CID 10478117
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate (CID 2054576) is methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate is COC(=O)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is OPMBGYONJYEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-19-11(14)3-2-8-12-20(17,18)10-6-4-9(5-7-10)13(15)16/h4-7,12H,2-3,8H2,1H3.
What are the key properties of methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate?
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 302.31 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2054576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).