3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C46H46N2O10S2 — CID 157484364

IUPAC3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c1.Cc1ccc(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c(C)c1
InChIInChI=1S/C23H23NO6S.C23H23NO4S/c1-29-20-11-12-21(30-2)22(15-20)31(27,28)24-19-8-4-6-17(14-19)10-9-16-5-3-7-18(13-16)23(25)26;1-16-9-12-22(17(2)13-16)29(27,28)24-21-8-4-6-19(15-21)11-10-18-5-3-7-20(14-18)23(25)26/h3-8,11-15,24H,9-10H2,1-2H3,(H,25,26);3-9,12-15,24H,10-11H2,1-2H3,(H,25,26)
InChIKeyBWNLZIPEOGZJKY-UHFFFAOYSA-N
MW851.01 g/mol
LogP8.58
Rot. Bonds16

About 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 157484364) has the molecular formula C46H46N2O10S2 and a molecular weight of 851.01 g/mol. Its IUPAC name is 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID157484364
Molecular FormulaC46H46N2O10S2
Molecular Weight851.01 g/mol
Exact Mass850.26
IUPAC Name3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c1.Cc1ccc(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c(C)c1
InChIInChI=1S/C23H23NO6S.C23H23NO4S/c1-29-20-11-12-21(30-2)22(15-20)31(27,28)24-19-8-4-6-17(14-19)10-9-16-5-3-7-18(13-16)23(25)26;1-16-9-12-22(17(2)13-16)29(27,28)24-21-8-4-6-19(15-21)11-10-18-5-3-7-20(14-18)23(25)26/h3-8,11-15,24H,9-10H2,1-2H3,(H,25,26);3-9,12-15,24H,10-11H2,1-2H3,(H,25,26)
InChIKeyBWNLZIPEOGZJKY-UHFFFAOYSA-N
XLogP8.58
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 58.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 159074823
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
2,5-dimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 3383057
3-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 8512318
3-[(4-methoxy-2-methylphenyl)sulfonylamino]benzamide
CID 87026601
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
2,5-dimethoxy-N-(3-phenylmethoxyphenyl)benzenesulfonamide
CID 3770079
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
methyl N-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]carbamate
CID 71890321
ethyl 2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenoxy]acetate
CID 46547637
2,4-dimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 22773637
N,N-diethyl-3-[(2-methoxy-5-methylphenyl)sulfonylamino]benzamide
CID 8519190

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 157484364) is 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c1.Cc1ccc(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c(C)c1.
What is the InChIKey of 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is BWNLZIPEOGZJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S.C23H23NO4S/c1-29-20-11-12-21(30-2)22(15-20)31(27,28)24-19-8-4-6-17(14-19)10-9-16-5-3-7-18(13-16)23(25)26;1-16-9-12-22(17(2)13-16)29(27,28)24-21-8-4-6-19(15-21)11-10-18-5-3-7-20(14-18)23(25)26/h3-8,11-15,24H,9-10H2,1-2H3,(H,25,26);3-9,12-15,24H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 851.01 g/mol, XLogP of 8.58, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 157484364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).