4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid

C25H25NO7S — CID 11620001

IUPAC4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
SMILESCCCc1c(OCc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H25NO7S/c1-3-4-22-23(14-13-21(16(2)27)24(22)28)33-15-17-5-11-20(12-6-17)34(31,32)26-19-9-7-18(8-10-19)25(29)30/h5-14,26,28H,3-4,15H2,1-2H3,(H,29,30)
InChIKeyUCLCJSCESUIHFI-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.63
Rot. Bonds10

About 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid

4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 11620001) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
PubChem CID11620001
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
SMILESCCCc1c(OCc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H25NO7S/c1-3-4-22-23(14-13-21(16(2)27)24(22)28)33-15-17-5-11-20(12-6-17)34(31,32)26-19-9-7-18(8-10-19)25(29)30/h5-14,26,28H,3-4,15H2,1-2H3,(H,29,30)
InChIKeyUCLCJSCESUIHFI-UHFFFAOYSA-N
XLogP4.63
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

sodium 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-N-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]benzenesulfonamide
CID 42616719
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
4-[[2-[(4-acetamidophenyl)sulfonylamino]-4-chlorophenoxy]methyl]benzoic acid
CID 177311375
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid (CID 11620001) is 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid is CCCc1c(OCc2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is UCLCJSCESUIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-3-4-22-23(14-13-21(16(2)27)24(22)28)33-15-17-5-11-20(12-6-17)34(31,32)26-19-9-7-18(8-10-19)25(29)30/h5-14,26,28H,3-4,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid?
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 483.54 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 11620001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).