2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid

C30H29NO6S — CID 59263291

IUPAC2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H29NO6S/c1-2-8-23-21-25(37-24-9-4-3-5-10-24)15-18-29(23)36-20-19-22-13-16-26(17-14-22)38(34,35)31-28-12-7-6-11-27(28)30(32)33/h3-7,9-18,21,31H,2,8,19-20H2,1H3,(H,32,33)
InChIKeyUKCDYUCWRTWIEZ-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.55
Rot. Bonds12

About 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid

2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 59263291) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
PubChem CID59263291
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H29NO6S/c1-2-8-23-21-25(37-24-9-4-3-5-10-24)15-18-29(23)36-20-19-22-13-16-26(17-14-22)38(34,35)31-28-12-7-6-11-27(28)30(32)33/h3-7,9-18,21,31H,2,8,19-20H2,1H3,(H,32,33)
InChIKeyUKCDYUCWRTWIEZ-UHFFFAOYSA-N
XLogP6.55
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
CID 69353836
2-[(4-methylphenyl)sulfonylamino]-5-[4-[(4-methylphenyl)sulfonylamino]-3-pentoxyphenoxy]benzoic acid
CID 59566191
2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
CID 69352510
2-[(4-phenoxyphenyl)sulfonylamino]benzamide
CID 46763886
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 10218262
2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid
CID 16645134
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
4-phenoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 28633685
2-[(4-phenoxyphenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 92683033
2-(benzenesulfonamido)-N-(4-phenoxyphenyl)benzamide
CID 3900171

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid (CID 59263291) is 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid is CCCc1cc(Oc2ccccc2)ccc1OCCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is UKCDYUCWRTWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-2-8-23-21-25(37-24-9-4-3-5-10-24)15-18-29(23)36-20-19-22-13-16-26(17-14-22)38(34,35)31-28-12-7-6-11-27(28)30(32)33/h3-7,9-18,21,31H,2,8,19-20H2,1H3,(H,32,33).
What are the key properties of 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid?
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 531.63 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 59263291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).