(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid

C13H16N2O6S — CID 162730134

IUPAC(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
SMILESC=CCC[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6S/c1-3-4-5-12(13(16)17)14(2)22(20,21)11-8-6-10(7-9-11)15(18)19/h3,6-9,12H,1,4-5H2,2H3,(H,16,17)/t12-/m0/s1
InChIKeyQZALHNPNKSPYIT-LBPRGKRZSA-N
MW328.35 g/mol
LogP1.63
Rot. Bonds8

About (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid

(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid (PubChem CID 162730134) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
PubChem CID162730134
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
SMILESC=CCC[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6S/c1-3-4-5-12(13(16)17)14(2)22(20,21)11-8-6-10(7-9-11)15(18)19/h3,6-9,12H,1,4-5H2,2H3,(H,16,17)/t12-/m0/s1
InChIKeyQZALHNPNKSPYIT-LBPRGKRZSA-N
XLogP1.63
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]-4-oxo-4-(tritylamino)butanoic acid
CID 16664543
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
CID 22216999
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
CID 170207075
2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484747
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 92508867
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid?
The IUPAC name of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid (CID 162730134) is (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid.
What is the SMILES notation for (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid?
The canonical SMILES for (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid is C=CCC[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid?
The InChIKey is QZALHNPNKSPYIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-3-4-5-12(13(16)17)14(2)22(20,21)11-8-6-10(7-9-11)15(18)19/h3,6-9,12H,1,4-5H2,2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid?
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid has a molecular weight of 328.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid is sourced from PubChem (CID 162730134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).