N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide

C10H14N2O7S — CID 65314295

IUPACN-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(CO)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O7S/c1-19-10-3-2-8(4-9(10)12(15)16)20(17,18)11-7(5-13)6-14/h2-4,7,11,13-14H,5-6H2,1H3
InChIKeySBGOHIUUPJDGQH-UHFFFAOYSA-N
MW306.30 g/mol
LogP-0.77
Rot. Bonds7

About N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide

N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 65314295) has the molecular formula C10H14N2O7S and a molecular weight of 306.30 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID65314295
Molecular FormulaC10H14N2O7S
Molecular Weight306.30 g/mol
Exact Mass306.05
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(CO)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O7S/c1-19-10-3-2-8(4-9(10)12(15)16)20(17,18)11-7(5-13)6-14/h2-4,7,11,13-14H,5-6H2,1H3
InChIKeySBGOHIUUPJDGQH-UHFFFAOYSA-N
XLogP-0.77
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115755182
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-methoxybenzamide
CID 65314128
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 63194359
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 65314295) is N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC(CO)CO)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is SBGOHIUUPJDGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O7S/c1-19-10-3-2-8(4-9(10)12(15)16)20(17,18)11-7(5-13)6-14/h2-4,7,11,13-14H,5-6H2,1H3.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 306.30 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 65314295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).