3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid

C29H31ClFNO7S — CID 18324033

IUPAC3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)COC(CCCOCCc2ccccc2)C1
InChIInChI=1S/C29H31ClFNO7S/c30-23-9-8-22(27(31)17-23)19-38-24-10-12-26(13-11-24)40(35,36)32-29(28(33)34)18-25(39-20-29)7-4-15-37-16-14-21-5-2-1-3-6-21/h1-3,5-6,8-13,17,25,32H,4,7,14-16,18-20H2,(H,33,34)
InChIKeySAXNIPQPQLEAJI-UHFFFAOYSA-N
MW592.09 g/mol
LogP4.99
Rot. Bonds14

About 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid

3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid (PubChem CID 18324033) has the molecular formula C29H31ClFNO7S and a molecular weight of 592.09 g/mol. Its IUPAC name is 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid
PubChem CID18324033
Molecular FormulaC29H31ClFNO7S
Molecular Weight592.09 g/mol
Exact Mass591.15
IUPAC Name3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)COC(CCCOCCc2ccccc2)C1
InChIInChI=1S/C29H31ClFNO7S/c30-23-9-8-22(27(31)17-23)19-38-24-10-12-26(13-11-24)40(35,36)32-29(28(33)34)18-25(39-20-29)7-4-15-37-16-14-21-5-2-1-3-6-21/h1-3,5-6,8-13,17,25,32H,4,7,14-16,18-20H2,(H,33,34)
InChIKeySAXNIPQPQLEAJI-UHFFFAOYSA-N
XLogP4.99
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.09
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-2-phenylcyclopropane-1-carboxamide
CID 11785461
cis-(1S,3S)-1-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 59692480
4-chloro-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
CID 154798923
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386
3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid
CID 63073302
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 67524499
(4-phenylmethoxyphenyl) 4-chloro-2-fluorobenzoate
CID 18204640
cis-(3R,4S)-1-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3,4-dihydroxycyclopentane-1-carboxylic acid
CID 70218691
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(2-phenylethoxy)propyl]piperidine-4-carboxamide
CID 60526283
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382016
2-chloro-5-(methylsulfamoyl)-N-[3-(2-phenylethoxy)propyl]benzamide
CID 55945095

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid (CID 18324033) is 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)COC(CCCOCCc2ccccc2)C1.
What is the InChIKey of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid?
The InChIKey is SAXNIPQPQLEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFNO7S/c30-23-9-8-22(27(31)17-23)19-38-24-10-12-26(13-11-24)40(35,36)32-29(28(33)34)18-25(39-20-29)7-4-15-37-16-14-21-5-2-1-3-6-21/h1-3,5-6,8-13,17,25,32H,4,7,14-16,18-20H2,(H,33,34).
What are the key properties of 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid?
3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid has a molecular weight of 592.09 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]sulfonylamino]-5-[3-(2-phenylethoxy)propyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 18324033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).