N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide

C11H16N2O7S — CID 107848426

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O7S/c1-8-2-3-9(4-10(8)13(17)18)21(19,20)12-11(5-14,6-15)7-16/h2-4,12,14-16H,5-7H2,1H3
InChIKeyYHFCMXNGNLGGNL-UHFFFAOYSA-N
MW320.32 g/mol
LogP-1.10
Rot. Bonds7

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 107848426) has the molecular formula C11H16N2O7S and a molecular weight of 320.32 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID107848426
Molecular FormulaC11H16N2O7S
Molecular Weight320.32 g/mol
Exact Mass320.07
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O7S/c1-8-2-3-9(4-10(8)13(17)18)21(19,20)12-11(5-14,6-15)7-16/h2-4,12,14-16H,5-7H2,1H3
InChIKeyYHFCMXNGNLGGNL-UHFFFAOYSA-N
XLogP-1.10
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
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'}

Analyze N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107848139
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
CID 62522303
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide (CID 107848426) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1[N+](=O)[O-].
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is YHFCMXNGNLGGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O7S/c1-8-2-3-9(4-10(8)13(17)18)21(19,20)12-11(5-14,6-15)7-16/h2-4,12,14-16H,5-7H2,1H3.
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 320.32 g/mol, XLogP of -1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 107848426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).