6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid

C13H18N2O7S — CID 13192117

IUPAC6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H18N2O7S/c1-22-11-9-10(15(18)19)6-7-12(11)23(20,21)14-8-4-2-3-5-13(16)17/h6-7,9,14H,2-5,8H2,1H3,(H,16,17)
InChIKeySHZOGHKEJLKFNL-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.53
Rot. Bonds10

About 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid

6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid (PubChem CID 13192117) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
PubChem CID13192117
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H18N2O7S/c1-22-11-9-10(15(18)19)6-7-12(11)23(20,21)14-8-4-2-3-5-13(16)17/h6-7,9,14H,2-5,8H2,1H3,(H,16,17)
InChIKeySHZOGHKEJLKFNL-UHFFFAOYSA-N
XLogP1.53
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754448
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid (CID 13192117) is 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid?
The InChIKey is SHZOGHKEJLKFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-22-11-9-10(15(18)19)6-7-12(11)23(20,21)14-8-4-2-3-5-13(16)17/h6-7,9,14H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid?
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid has a molecular weight of 346.36 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 13192117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).