3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid

C19H19ClF2N2O6S — CID 14620917

IUPAC3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1c(F)cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C19H19ClF2N2O6S/c20-13-1-3-14(4-2-13)31(28,29)24-8-5-12-9-15(21)19(16(22)10-12)30-11-17(25)23-7-6-18(26)27/h1-4,9-10,24H,5-8,11H2,(H,23,25)(H,26,27)
InChIKeyCZAQJJRRARFBHM-UHFFFAOYSA-N
MW476.89 g/mol
LogP2.11
Rot. Bonds11

About 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid

3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid (PubChem CID 14620917) has the molecular formula C19H19ClF2N2O6S and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid
PubChem CID14620917
Molecular FormulaC19H19ClF2N2O6S
Molecular Weight476.89 g/mol
Exact Mass476.06
IUPAC Name3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1c(F)cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C19H19ClF2N2O6S/c20-13-1-3-14(4-2-13)31(28,29)24-8-5-12-9-15(21)19(16(22)10-12)30-11-17(25)23-7-6-18(26)27/h1-4,9-10,24H,5-8,11H2,(H,23,25)(H,26,27)
InChIKeyCZAQJJRRARFBHM-UHFFFAOYSA-N
XLogP2.11
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic 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 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid (CID 14620917) is 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)COc1c(F)cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid?
The InChIKey is CZAQJJRRARFBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O6S/c20-13-1-3-14(4-2-13)31(28,29)24-8-5-12-9-15(21)19(16(22)10-12)30-11-17(25)23-7-6-18(26)27/h1-4,9-10,24H,5-8,11H2,(H,23,25)(H,26,27).
What are the key properties of 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid?
3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid has a molecular weight of 476.89 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 14620917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).