2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide

C41H35NO9S3 — CID 158649710

IUPAC2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide
SMILESCOc1ccc(Oc2ccc(Sc3ccccc3C(=O)NS(C)(=O)=O)cc2)cc1.COc1ccc(Oc2ccc(Sc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C21H19NO5S2.C20H16O4S/c1-26-15-7-9-16(10-8-15)27-17-11-13-18(14-12-17)28-20-6-4-3-5-19(20)21(23)22-29(2,24)25;1-23-14-6-8-15(9-7-14)24-16-10-12-17(13-11-16)25-19-5-3-2-4-18(19)20(21)22/h3-14H,1-2H3,(H,22,23);2-13H,1H3,(H,21,22)
InChIKeyIBJYSLJDNAMDNT-UHFFFAOYSA-N
MW781.93 g/mol
LogP9.66
Rot. Bonds13

About 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide

2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide (PubChem CID 158649710) has the molecular formula C41H35NO9S3 and a molecular weight of 781.93 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide
PubChem CID158649710
Molecular FormulaC41H35NO9S3
Molecular Weight781.93 g/mol
Exact Mass781.15
IUPAC Name2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide
SMILESCOc1ccc(Oc2ccc(Sc3ccccc3C(=O)NS(C)(=O)=O)cc2)cc1.COc1ccc(Oc2ccc(Sc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C21H19NO5S2.C20H16O4S/c1-26-15-7-9-16(10-8-15)27-17-11-13-18(14-12-17)28-20-6-4-3-5-19(20)21(23)22-29(2,24)25;1-23-14-6-8-15(9-7-14)24-16-10-12-17(13-11-16)25-19-5-3-2-4-18(19)20(21)22/h3-14H,1-2H3,(H,22,23);2-13H,1H3,(H,21,22)
InChIKeyIBJYSLJDNAMDNT-UHFFFAOYSA-N
XLogP9.66
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.93
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(4-methoxyphenoxy)-N-methylsulfonylbenzamide
CID 66767279
3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434742
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
N-methylsulfonyl-4-naphthalen-2-yloxybenzamide
CID 66767288
2-[2-(hydroxymethyl)-4-methoxyphenyl]sulfanylbenzoic acid
CID 2824958
2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride
CID 134122159
3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434752
5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid
CID 139368811
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide
CID 71856713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide?
The IUPAC name of 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide (CID 158649710) is 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide?
The canonical SMILES for 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide is COc1ccc(Oc2ccc(Sc3ccccc3C(=O)NS(C)(=O)=O)cc2)cc1.COc1ccc(Oc2ccc(Sc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide?
The InChIKey is IBJYSLJDNAMDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2.C20H16O4S/c1-26-15-7-9-16(10-8-15)27-17-11-13-18(14-12-17)28-20-6-4-3-5-19(20)21(23)22-29(2,24)25;1-23-14-6-8-15(9-7-14)24-16-10-12-17(13-11-16)25-19-5-3-2-4-18(19)20(21)22/h3-14H,1-2H3,(H,22,23);2-13H,1H3,(H,21,22).
What are the key properties of 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide?
2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide has a molecular weight of 781.93 g/mol, XLogP of 9.66, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 158649710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).