2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane

C17H17NO6S — CID 1476501

IUPAC2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
SMILESCC1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)OCCO1
InChIInChI=1S/C17H17NO6S/c1-17(23-9-10-24-17)14-7-8-16(18(19)20)13(11-14)12-25(21,22)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyFHKZHCVRXTZXAM-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.79
Rot. Bonds5

About 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane

2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane (PubChem CID 1476501) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
PubChem CID1476501
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
SMILESCC1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)OCCO1
InChIInChI=1S/C17H17NO6S/c1-17(23-9-10-24-17)14-7-8-16(18(19)20)13(11-14)12-25(21,22)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyFHKZHCVRXTZXAM-UHFFFAOYSA-N
XLogP2.79
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
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'}

Analyze 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane 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

2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
(E)-3-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methylprop-2-enoic acid
CID 68679306
2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
CID 135053246
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
CID 13256966
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
3-(2-methyl-1,3-dioxolan-2-yl)benzenesulfonamide
CID 18461628
zinc 5-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-10,15,20-triphenylporphyrin-22,24-diide
CID 11714880
2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 10246442
4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
CID 161055965
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane (CID 1476501) is 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane is CC1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)OCCO1.
What is the InChIKey of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
The InChIKey is FHKZHCVRXTZXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-17(23-9-10-24-17)14-7-8-16(18(19)20)13(11-14)12-25(21,22)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane?
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane has a molecular weight of 363.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 1476501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).