N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide

C10H14N2O6S — CID 83030727

IUPACN-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O6S/c1-7(13)6-11-19(16,17)8-3-4-10(18-2)9(5-8)12(14)15/h3-5,7,11,13H,6H2,1-2H3/t7-/m0/s1
InChIKeyRTVIZEALHFVSOC-ZETCQYMHSA-N
MW290.30 g/mol
LogP0.26
Rot. Bonds6

About N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide

N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 83030727) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID83030727
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC NameN-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O6S/c1-7(13)6-11-19(16,17)8-3-4-10(18-2)9(5-8)12(14)15/h3-5,7,11,13H,6H2,1-2H3/t7-/m0/s1
InChIKeyRTVIZEALHFVSOC-ZETCQYMHSA-N
XLogP0.26
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.26
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

4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 119976054
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide;hydrochloride
CID 119976053
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
4-chloro-N-(2-hydroxypropyl)-3-methoxybenzenesulfonamide
CID 50876549
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 83030727) is N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is RTVIZEALHFVSOC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O6S/c1-7(13)6-11-19(16,17)8-3-4-10(18-2)9(5-8)12(14)15/h3-5,7,11,13H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 290.30 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 83030727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).