4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid

C11H14N2O6S — CID 62021246

IUPAC4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c14-11(15)6-3-7-12-20(18,19)8-9-4-1-2-5-10(9)13(16)17/h1-2,4-5,12H,3,6-8H2,(H,14,15)
InChIKeyJTVMBYZDYOISQN-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.88
Rot. Bonds8

About 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid

4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid (PubChem CID 62021246) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
PubChem CID62021246
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c14-11(15)6-3-7-12-20(18,19)8-9-4-1-2-5-10(9)13(16)17/h1-2,4-5,12H,3,6-8H2,(H,14,15)
InChIKeyJTVMBYZDYOISQN-UHFFFAOYSA-N
XLogP0.88
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid?
The IUPAC name of 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid (CID 62021246) is 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid?
The canonical SMILES for 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid?
The InChIKey is JTVMBYZDYOISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c14-11(15)6-3-7-12-20(18,19)8-9-4-1-2-5-10(9)13(16)17/h1-2,4-5,12H,3,6-8H2,(H,14,15).
What are the key properties of 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid?
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid is sourced from PubChem (CID 62021246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).