3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid

C38H42Br4N2O10S2 — CID 159079443

IUPAC3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.CCCS(=O)(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/2C19H21Br2NO5S/c1-12(2)28(25,26)22-15-5-3-4-14(8-15)11-27-19-16(20)9-13(10-17(19)21)6-7-18(23)24;1-2-8-28(25,26)22-15-5-3-4-14(9-15)12-27-19-16(20)10-13(11-17(19)21)6-7-18(23)24/h3-5,8-10,12,22H,6-7,11H2,1-2H3,(H,23,24);3-5,9-11,22H,2,6-8,12H2,1H3,(H,23,24)
InChIKeyKARBYZPSEGKINE-UHFFFAOYSA-N
MW1070.51 g/mol
LogP9.92
Rot. Bonds19

About 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 159079443) has the molecular formula C38H42Br4N2O10S2 and a molecular weight of 1070.51 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID159079443
Molecular FormulaC38H42Br4N2O10S2
Molecular Weight1070.51 g/mol
Exact Mass1065.90
IUPAC Name3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)S(=O)(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.CCCS(=O)(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/2C19H21Br2NO5S/c1-12(2)28(25,26)22-15-5-3-4-14(8-15)11-27-19-16(20)9-13(10-17(19)21)6-7-18(23)24;1-2-8-28(25,26)22-15-5-3-4-14(9-15)12-27-19-16(20)10-13(11-17(19)21)6-7-18(23)24/h3-5,8-10,12,22H,6-7,11H2,1-2H3,(H,23,24);3-5,9-11,22H,2,6-8,12H2,1H3,(H,23,24)
InChIKeyKARBYZPSEGKINE-UHFFFAOYSA-N
XLogP9.92
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.51
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
ethane;N-(3-ethylphenyl)propane-2-sulfonamide;molecular hydrogen
CID 145394472
3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
CID 114806847
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
CID 69244093
3-[3,5-dibromo-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244818

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid (CID 159079443) is 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid is CC(C)S(=O)(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.CCCS(=O)(=O)Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KARBYZPSEGKINE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21Br2NO5S/c1-12(2)28(25,26)22-15-5-3-4-14(8-15)11-27-19-16(20)9-13(10-17(19)21)6-7-18(23)24;1-2-8-28(25,26)22-15-5-3-4-14(9-15)12-27-19-16(20)10-13(11-17(19)21)6-7-18(23)24/h3-5,8-10,12,22H,6-7,11H2,1-2H3,(H,23,24);3-5,9-11,22H,2,6-8,12H2,1H3,(H,23,24).
What are the key properties of 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 1070.51 g/mol, XLogP of 9.92, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 159079443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).