4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid

C15H19N3O8S — CID 139969284

IUPAC4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H19N3O8S/c1-26-14(19)13(10-6-8-17(9-7-10)15(20)21)16-27(24,25)12-4-2-11(3-5-12)18(22)23/h2-5,10,13,16H,6-9H2,1H3,(H,20,21)
InChIKeyJGKLZNDFPLXHER-UHFFFAOYSA-N
MW401.40 g/mol
LogP0.80
Rot. Bonds6

About 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid

4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid (PubChem CID 139969284) has the molecular formula C15H19N3O8S and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid
PubChem CID139969284
Molecular FormulaC15H19N3O8S
Molecular Weight401.40 g/mol
Exact Mass401.09
IUPAC Name4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid
SMILESCOC(=O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H19N3O8S/c1-26-14(19)13(10-6-8-17(9-7-10)15(20)21)16-27(24,25)12-4-2-11(3-5-12)18(22)23/h2-5,10,13,16H,6-9H2,1H3,(H,20,21)
InChIKeyJGKLZNDFPLXHER-UHFFFAOYSA-N
XLogP0.80
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
CID 134837048
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
CID 91120603
N-(2-amino-1-cyclopentylethyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86820092
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[(4-nitrophenyl)sulfonylamino]propanoyl]amino]pentanoate
CID 155717775
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
CID 11070986
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid (CID 139969284) is 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid is COC(=O)C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid?
The InChIKey is JGKLZNDFPLXHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O8S/c1-26-14(19)13(10-6-8-17(9-7-10)15(20)21)16-27(24,25)12-4-2-11(3-5-12)18(22)23/h2-5,10,13,16H,6-9H2,1H3,(H,20,21).
What are the key properties of 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid?
4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-1-[(4-nitrophenyl)sulfonylamino]-2-oxoethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139969284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).