[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate

C13H18N2O7S — CID 102051131

IUPAC[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
SMILESCC(=O)OCCC[C@H](CO)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O7S/c1-10(17)22-8-4-5-11(9-16)14-23(20,21)13-7-3-2-6-12(13)15(18)19/h2-3,6-7,11,14,16H,4-5,8-9H2,1H3/t11-/m1/s1
InChIKeyNFXWJFCFDKWPLI-LLVKDONJSA-N
MW346.36 g/mol
LogP0.58
Rot. Bonds9

About [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate

[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate (PubChem CID 102051131) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate.

Molecular Properties

Compound Name[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
PubChem CID102051131
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
SMILESCC(=O)OCCC[C@H](CO)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O7S/c1-10(17)22-8-4-5-11(9-16)14-23(20,21)13-7-3-2-6-12(13)15(18)19/h2-3,6-7,11,14,16H,4-5,8-9H2,1H3/t11-/m1/s1
InChIKeyNFXWJFCFDKWPLI-LLVKDONJSA-N
XLogP0.58
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate
CID 102195203
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
CID 142673655
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
CID 139801315
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 53253357
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate?
The IUPAC name of [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate (CID 102051131) is [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate.
What is the SMILES notation for [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate?
The canonical SMILES for [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate is CC(=O)OCCC[C@H](CO)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate?
The InChIKey is NFXWJFCFDKWPLI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-10(17)22-8-4-5-11(9-16)14-23(20,21)13-7-3-2-6-12(13)15(18)19/h2-3,6-7,11,14,16H,4-5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate?
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate has a molecular weight of 346.36 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate is sourced from PubChem (CID 102051131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).