1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol

C10H14N2O5S — CID 113317940

IUPAC1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
SMILESCNCC(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O5S/c1-11-6-9(13)7-18(16,17)10-4-2-8(3-5-10)12(14)15/h2-5,9,11,13H,6-7H2,1H3
InChIKeyWNXUQJYLYQEEKG-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.05
Rot. Bonds6

About 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol

1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol (PubChem CID 113317940) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
PubChem CID113317940
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
SMILESCNCC(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O5S/c1-11-6-9(13)7-18(16,17)10-4-2-8(3-5-10)12(14)15/h2-5,9,11,13H,6-7H2,1H3
InChIKeyWNXUQJYLYQEEKG-UHFFFAOYSA-N
XLogP-0.05
TPSA109.54 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 ≤ 5-0.05
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

N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64646106
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 172553861
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol?
The IUPAC name of 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol (CID 113317940) is 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol?
The canonical SMILES for 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol is CNCC(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol?
The InChIKey is WNXUQJYLYQEEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-11-6-9(13)7-18(16,17)10-4-2-8(3-5-10)12(14)15/h2-5,9,11,13H,6-7H2,1H3.
What are the key properties of 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol?
1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol has a molecular weight of 274.30 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol is sourced from PubChem (CID 113317940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).