3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol

C10H14N2O5S — CID 64898211

IUPAC3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
SMILESNC(CCO)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5S/c11-8(5-6-13)7-18(16,17)10-4-2-1-3-9(10)12(14)15/h1-4,8,13H,5-7,11H2
InChIKeyJLQCPKZXTVZBNC-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.08
Rot. Bonds6

About 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol

3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol (PubChem CID 64898211) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
PubChem CID64898211
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
SMILESNC(CCO)CS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O5S/c11-8(5-6-13)7-18(16,17)10-4-2-1-3-9(10)12(14)15/h1-4,8,13H,5-7,11H2
InChIKeyJLQCPKZXTVZBNC-UHFFFAOYSA-N
XLogP0.08
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-fluorophenyl)sulfonylbutan-1-ol
CID 64897992
1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104754041
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
(2R)-2-(2-nitrophenyl)sulfonylpentane-1,5-diol
CID 102590988
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol?
The IUPAC name of 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol (CID 64898211) is 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol.
What is the SMILES notation for 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol?
The canonical SMILES for 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol is NC(CCO)CS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol?
The InChIKey is JLQCPKZXTVZBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c11-8(5-6-13)7-18(16,17)10-4-2-1-3-9(10)12(14)15/h1-4,8,13H,5-7,11H2.
What are the key properties of 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol?
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol has a molecular weight of 274.30 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol is sourced from PubChem (CID 64898211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).