[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid

C21H25NO7S — CID 70091352

IUPAC[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
SMILESCc1ccc(Oc2ccc(S(=O)(=O)C(CNC(=O)O)[C@@H]3COC(C)(C)O3)cc2)cc1
InChIInChI=1S/C21H25NO7S/c1-14-4-6-15(7-5-14)28-16-8-10-17(11-9-16)30(25,26)19(12-22-20(23)24)18-13-27-21(2,3)29-18/h4-11,18-19,22H,12-13H2,1-3H3,(H,23,24)/t18-,19?/m0/s1
InChIKeyJZZOLJSNPYEHKX-OYKVQYDMSA-N
MW435.50 g/mol
LogP3.35
Rot. Bonds7

About [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid

[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid (PubChem CID 70091352) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid.

Molecular Properties

Compound Name[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
PubChem CID70091352
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid
SMILESCc1ccc(Oc2ccc(S(=O)(=O)C(CNC(=O)O)[C@@H]3COC(C)(C)O3)cc2)cc1
InChIInChI=1S/C21H25NO7S/c1-14-4-6-15(7-5-14)28-16-8-10-17(11-9-16)30(25,26)19(12-22-20(23)24)18-13-27-21(2,3)29-18/h4-11,18-19,22H,12-13H2,1-3H3,(H,23,24)/t18-,19?/m0/s1
InChIKeyJZZOLJSNPYEHKX-OYKVQYDMSA-N
XLogP3.35
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid?
The IUPAC name of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid (CID 70091352) is [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid.
What is the SMILES notation for [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid?
The canonical SMILES for [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid is Cc1ccc(Oc2ccc(S(=O)(=O)C(CNC(=O)O)[C@@H]3COC(C)(C)O3)cc2)cc1.
What is the InChIKey of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid?
The InChIKey is JZZOLJSNPYEHKX-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-14-4-6-15(7-5-14)28-16-8-10-17(11-9-16)30(25,26)19(12-22-20(23)24)18-13-27-21(2,3)29-18/h4-11,18-19,22H,12-13H2,1-3H3,(H,23,24)/t18-,19?/m0/s1.
What are the key properties of [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid?
[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid has a molecular weight of 435.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-(4-methylphenoxy)phenyl]sulfonylethyl]carbamic acid is sourced from PubChem (CID 70091352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).