2-[benzenesulfonyl(nitro)amino]hexanoic acid

C12H16N2O6S — CID 146458812

IUPAC2-[benzenesulfonyl(nitro)amino]hexanoic acid
SMILESCCCCC(C(=O)O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O6S/c1-2-3-9-11(12(15)16)13(14(17)18)21(19,20)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,16)
InChIKeyVCTUPTXKGHVKJX-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.51
Rot. Bonds8

About 2-[benzenesulfonyl(nitro)amino]hexanoic acid

2-[benzenesulfonyl(nitro)amino]hexanoic acid (PubChem CID 146458812) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[benzenesulfonyl(nitro)amino]hexanoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(nitro)amino]hexanoic acid
PubChem CID146458812
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-[benzenesulfonyl(nitro)amino]hexanoic acid
SMILESCCCCC(C(=O)O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O6S/c1-2-3-9-11(12(15)16)13(14(17)18)21(19,20)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,16)
InChIKeyVCTUPTXKGHVKJX-UHFFFAOYSA-N
XLogP1.51
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-(4-butylphenyl)acetamide
CID 21372897
N,N-dipropylbenzenesulfonamide
CID 4053954
2-nitrohexanoic acid
CID 57436977
benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
CID 15408466
N,N-dipropylbenzenesulfonamide;dihydrochloride
CID 142038428
ethyl (2S)-4-(benzenesulfonyl)-2-nitrobutanoate
CID 125473025
(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
CID 175760029
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-pentan-2-yl]acetamide
CID 2205189
(2S)-2-[benzenesulfonyl(ethenyl)amino]-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 152783987
N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60763176
2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid
CID 174408638

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(nitro)amino]hexanoic acid?
The IUPAC name of 2-[benzenesulfonyl(nitro)amino]hexanoic acid (CID 146458812) is 2-[benzenesulfonyl(nitro)amino]hexanoic acid.
What is the SMILES notation for 2-[benzenesulfonyl(nitro)amino]hexanoic acid?
The canonical SMILES for 2-[benzenesulfonyl(nitro)amino]hexanoic acid is CCCCC(C(=O)O)N([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(nitro)amino]hexanoic acid?
The InChIKey is VCTUPTXKGHVKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-2-3-9-11(12(15)16)13(14(17)18)21(19,20)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,15,16).
What are the key properties of 2-[benzenesulfonyl(nitro)amino]hexanoic acid?
2-[benzenesulfonyl(nitro)amino]hexanoic acid has a molecular weight of 316.33 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(nitro)amino]hexanoic acid is sourced from PubChem (CID 146458812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).