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

C16H22N2O8S — CID 164875549

IUPACmethyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCN(CCCC(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O8S/c1-25-15(19)5-3-11-17(12-4-6-16(20)26-2)27(23,24)14-9-7-13(8-10-14)18(21)22/h7-10H,3-6,11-12H2,1-2H3
InChIKeySLNQJIMERFLFMF-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.49
Rot. Bonds11

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

methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 164875549) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID164875549
Molecular FormulaC16H22N2O8S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Namemethyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
SMILESCOC(=O)CCCN(CCCC(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O8S/c1-25-15(19)5-3-11-17(12-4-6-16(20)26-2)27(23,24)14-9-7-13(8-10-14)18(21)22/h7-10H,3-6,11-12H2,1-2H3
InChIKeySLNQJIMERFLFMF-UHFFFAOYSA-N
XLogP1.49
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.49
H-Bond Donors ≤ 50
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

methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 18678869
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]propanamide
CID 10525561

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate (CID 164875549) is methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate is COC(=O)CCCN(CCCC(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is SLNQJIMERFLFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S/c1-25-15(19)5-3-11-17(12-4-6-16(20)26-2)27(23,24)14-9-7-13(8-10-14)18(21)22/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate?
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 402.43 g/mol, XLogP of 1.49, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 164875549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).