2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C47H48N2O9S2 — CID 158194945

IUPAC2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)cc1.COc1cccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)c1
InChIInChI=1S/C25H27NO4S.C22H21NO5S/c1-2-3-7-19-13-16-23(17-14-19)31(29,30)26-22-10-6-8-20(18-22)12-15-21-9-4-5-11-24(21)25(27)28;1-28-19-9-5-10-20(15-19)29(26,27)23-18-8-4-6-16(14-18)12-13-17-7-2-3-11-21(17)22(24)25/h4-6,8-11,13-14,16-18,26H,2-3,7,12,15H2,1H3,(H,27,28);2-11,14-15,23H,12-13H2,1H3,(H,24,25)
InChIKeyGAFOFBAZAVIGGV-UHFFFAOYSA-N
MW849.04 g/mol
LogP9.29
Rot. Bonds18

About 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 158194945) has the molecular formula C47H48N2O9S2 and a molecular weight of 849.04 g/mol. Its IUPAC name is 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID158194945
Molecular FormulaC47H48N2O9S2
Molecular Weight849.04 g/mol
Exact Mass848.28
IUPAC Name2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)cc1.COc1cccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)c1
InChIInChI=1S/C25H27NO4S.C22H21NO5S/c1-2-3-7-19-13-16-23(17-14-19)31(29,30)26-22-10-6-8-20(18-22)12-15-21-9-4-5-11-24(21)25(27)28;1-28-19-9-5-10-20(15-19)29(26,27)23-18-8-4-6-16(14-18)12-13-17-7-2-3-11-21(17)22(24)25/h4-6,8-11,13-14,16-18,26H,2-3,7,12,15H2,1H3,(H,27,28);2-11,14-15,23H,12-13H2,1H3,(H,24,25)
InChIKeyGAFOFBAZAVIGGV-UHFFFAOYSA-N
XLogP9.29
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.04
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 158194945) is 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CCCCc1ccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)cc1.COc1cccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)c1.
What is the InChIKey of 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is GAFOFBAZAVIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S.C22H21NO5S/c1-2-3-7-19-13-16-23(17-14-19)31(29,30)26-22-10-6-8-20(18-22)12-15-21-9-4-5-11-24(21)25(27)28;1-28-19-9-5-10-20(15-19)29(26,27)23-18-8-4-6-16(14-18)12-13-17-7-2-3-11-21(17)22(24)25/h4-6,8-11,13-14,16-18,26H,2-3,7,12,15H2,1H3,(H,27,28);2-11,14-15,23H,12-13H2,1H3,(H,24,25).
What are the key properties of 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 849.04 g/mol, XLogP of 9.29, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 158194945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).