3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid

C28H25NO5S2 — CID 167476357

IUPAC3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(-c2ccc(-c3ccc4c(c3)CCCC4)cc2)s1
InChIInChI=1S/C28H25NO5S2/c1-34-25-17-23(28(30)31)12-13-24(25)29-36(32,33)27-15-14-26(35-27)20-9-6-19(7-10-20)22-11-8-18-4-2-3-5-21(18)16-22/h6-17,29H,2-5H2,1H3,(H,30,31)
InChIKeyQMIJGPUSIOHOTG-UHFFFAOYSA-N
MW519.64 g/mol
LogP6.47
Rot. Bonds7

About 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid (PubChem CID 167476357) has the molecular formula C28H25NO5S2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
PubChem CID167476357
Molecular FormulaC28H25NO5S2
Molecular Weight519.64 g/mol
Exact Mass519.12
IUPAC Name3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(-c2ccc(-c3ccc4c(c3)CCCC4)cc2)s1
InChIInChI=1S/C28H25NO5S2/c1-34-25-17-23(28(30)31)12-13-24(25)29-36(32,33)27-15-14-26(35-27)20-9-6-19(7-10-20)22-11-8-18-4-2-3-5-21(18)16-22/h6-17,29H,2-5H2,1H3,(H,30,31)
InChIKeyQMIJGPUSIOHOTG-UHFFFAOYSA-N
XLogP6.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475737
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
N-(5-chloro-2,4-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 7510365
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476538
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
N-(2,4-dimethoxyphenyl)-4-(5-morpholin-4-ylsulfonylthiophen-2-yl)benzamide
CID 53101455
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid (CID 167476357) is 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc(-c2ccc(-c3ccc4c(c3)CCCC4)cc2)s1.
What is the InChIKey of 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid?
The InChIKey is QMIJGPUSIOHOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5S2/c1-34-25-17-23(28(30)31)12-13-24(25)29-36(32,33)27-15-14-26(35-27)20-9-6-19(7-10-20)22-11-8-18-4-2-3-5-21(18)16-22/h6-17,29H,2-5H2,1H3,(H,30,31).
What are the key properties of 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid has a molecular weight of 519.64 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).