3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide

C11H16N2O5S — CID 140558332

IUPAC3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(N)(=O)=O)c(C)c1[C@H](C)CO
InChIInChI=1S/C11H16N2O5S/c1-6-4-9(13(15)16)11(19(12,17)18)8(3)10(6)7(2)5-14/h4,7,14H,5H2,1-3H3,(H2,12,17,18)/t7-/m1/s1
InChIKeyACWDKXHTHAZFFF-SSDOTTSWSA-N
MW288.32 g/mol
LogP0.95
Rot. Bonds4

About 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide

3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide (PubChem CID 140558332) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
PubChem CID140558332
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(N)(=O)=O)c(C)c1[C@H](C)CO
InChIInChI=1S/C11H16N2O5S/c1-6-4-9(13(15)16)11(19(12,17)18)8(3)10(6)7(2)5-14/h4,7,14H,5H2,1-3H3,(H2,12,17,18)/t7-/m1/s1
InChIKeyACWDKXHTHAZFFF-SSDOTTSWSA-N
XLogP0.95
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol
CID 54519445
3-[(2S)-1-indol-1-ylpropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide
CID 140558340
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
N-[(2R)-1-hydroxypropan-2-yl]-2,4,6-trimethyl-3-nitrobenzenesulfonamide
CID 104861889
5-(ethylamino)-2-methyl-4-nitrobenzenesulfonamide
CID 125426684
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
2-methyl-5-(methylamino)-4-nitrobenzenesulfonamide
CID 125425598

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide (CID 140558332) is 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(N)(=O)=O)c(C)c1[C@H](C)CO.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
The InChIKey is ACWDKXHTHAZFFF-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-6-4-9(13(15)16)11(19(12,17)18)8(3)10(6)7(2)5-14/h4,7,14H,5H2,1-3H3,(H2,12,17,18)/t7-/m1/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide?
3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]-2,4-dimethyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 140558332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).