methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate

C15H22N2O6S — CID 16732339

IUPACmethyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
SMILESCC[C@@H](C)[C@@H](CC(=O)OC)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6S/c1-5-11(2)14(10-15(18)23-4)16(3)24(21,22)13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,5,10H2,1-4H3/t11-,14-/m1/s1
InChIKeyFRMVXGNZNVXSGI-BXUZGUMPSA-N
MW358.42 g/mol
LogP2.19
Rot. Bonds8

About methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate

methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate (PubChem CID 16732339) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
PubChem CID16732339
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Namemethyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
SMILESCC[C@@H](C)[C@@H](CC(=O)OC)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O6S/c1-5-11(2)14(10-15(18)23-4)16(3)24(21,22)13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,5,10H2,1-4H3/t11-,14-/m1/s1
InChIKeyFRMVXGNZNVXSGI-BXUZGUMPSA-N
XLogP2.19
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 92508867
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate?
The IUPAC name of methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate (CID 16732339) is methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate.
What is the SMILES notation for methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate?
The canonical SMILES for methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate is CC[C@@H](C)[C@@H](CC(=O)OC)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate?
The InChIKey is FRMVXGNZNVXSGI-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-5-11(2)14(10-15(18)23-4)16(3)24(21,22)13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,5,10H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate?
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate has a molecular weight of 358.42 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 16732339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).