2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C30H34N2O7S — CID 20601942

IUPAC2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCCCS(=O)(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C30H34N2O7S/c1-2-19-40(36,37)32-22-9-13-24(14-10-22)39-26-17-15-25(16-18-26)38-23-11-7-21(8-12-23)20-29(33)31-28-6-4-3-5-27(28)30(34)35/h3-8,11-12,15-18,22,24,32H,2,9-10,13-14,19-20H2,1H3,(H,31,33)(H,34,35)
InChIKeyYAQLLLHCAVWGEH-UHFFFAOYSA-N
MW566.68 g/mol
LogP5.38
Rot. Bonds12

About 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601942) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601942
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Name2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCCCS(=O)(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C30H34N2O7S/c1-2-19-40(36,37)32-22-9-13-24(14-10-22)39-26-17-15-25(16-18-26)38-23-11-7-21(8-12-23)20-29(33)31-28-6-4-3-5-27(28)30(34)35/h3-8,11-12,15-18,22,24,32H,2,9-10,13-14,19-20H2,1H3,(H,31,33)(H,34,35)
InChIKeyYAQLLLHCAVWGEH-UHFFFAOYSA-N
XLogP5.38
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601909
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[2-[4-[4-[4-(dimethylsulfamoylamino)cyclohexyl]oxy-2,5-dimethylphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601913
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601834
2-[[2-[6-[4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602265
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[6-[6-[4-(butylsulfonylamino)cyclohexyl]oxynaphthalen-2-yl]oxypyridine-3-carbonyl]amino]benzoic acid
CID 20602744

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601942) is 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is CCCS(=O)(=O)NC1CCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is YAQLLLHCAVWGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-2-19-40(36,37)32-22-9-13-24(14-10-22)39-26-17-15-25(16-18-26)38-23-11-7-21(8-12-23)20-29(33)31-28-6-4-3-5-27(28)30(34)35/h3-8,11-12,15-18,22,24,32H,2,9-10,13-14,19-20H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 566.68 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).