3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C33H28BrF3N2O8S — CID 4986343

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1)C(NCc1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H28BrF3N2O8S/c34-24-7-9-25(10-8-24)48(42,43)39(16-21-2-12-28-30(14-21)47-19-45-28)17-26(32(40)41)31(22-3-5-23(6-4-22)33(35,36)37)38-15-20-1-11-27-29(13-20)46-18-44-27/h1-14,26,31,38H,15-19H2,(H,40,41)
InChIKeyCRBDVWRTYHAVJP-UHFFFAOYSA-N
MW749.56 g/mol
LogP6.35
Rot. Bonds12

About 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 4986343) has the molecular formula C33H28BrF3N2O8S and a molecular weight of 749.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID4986343
Molecular FormulaC33H28BrF3N2O8S
Molecular Weight749.56 g/mol
Exact Mass748.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1)C(NCc1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H28BrF3N2O8S/c34-24-7-9-25(10-8-24)48(42,43)39(16-21-2-12-28-30(14-21)47-19-45-28)17-26(32(40)41)31(22-3-5-23(6-4-22)33(35,36)37)38-15-20-1-11-27-29(13-20)46-18-44-27/h1-14,26,31,38H,15-19H2,(H,40,41)
InChIKeyCRBDVWRTYHAVJP-UHFFFAOYSA-N
XLogP6.35
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.56
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126332941
2-[[benzenesulfonyl(benzyl)amino]methyl]-3-(benzylamino)-3-(4-chlorophenyl)propanoic acid
CID 3851848
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263625
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
2-(1,3-benzodioxol-5-yl)-N-(4-propylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 67735366
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-ethylbenzenesulfonamide
CID 55374293

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 4986343) is 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Br)cc1)C(NCc1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is CRBDVWRTYHAVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrF3N2O8S/c34-24-7-9-25(10-8-24)48(42,43)39(16-21-2-12-28-30(14-21)47-19-45-28)17-26(32(40)41)31(22-3-5-23(6-4-22)33(35,36)37)38-15-20-1-11-27-29(13-20)46-18-44-27/h1-14,26,31,38H,15-19H2,(H,40,41).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 749.56 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-2-[[1,3-benzodioxol-5-ylmethyl-(4-bromophenyl)sulfonylamino]methyl]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 4986343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).