4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid

C17H17Br2NO4S — CID 3701527

IUPAC4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17Br2NO4S/c18-14-6-8-16(9-7-14)25(23,24)20(10-2-5-17(21)22)12-13-3-1-4-15(19)11-13/h1,3-4,6-9,11H,2,5,10,12H2,(H,21,22)
InChIKeyDUFMTTQWQDWXOB-UHFFFAOYSA-N
MW491.20 g/mol
LogP4.27
Rot. Bonds8

About 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid

4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid (PubChem CID 3701527) has the molecular formula C17H17Br2NO4S and a molecular weight of 491.20 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid
PubChem CID3701527
Molecular FormulaC17H17Br2NO4S
Molecular Weight491.20 g/mol
Exact Mass488.92
IUPAC Name4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17Br2NO4S/c18-14-6-8-16(9-7-14)25(23,24)20(10-2-5-17(21)22)12-13-3-1-4-15(19)11-13/h1,3-4,6-9,11H,2,5,10,12H2,(H,21,22)
InChIKeyDUFMTTQWQDWXOB-UHFFFAOYSA-N
XLogP4.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.20
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid (CID 3701527) is 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid is O=C(O)CCCN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid?
The InChIKey is DUFMTTQWQDWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO4S/c18-14-6-8-16(9-7-14)25(23,24)20(10-2-5-17(21)22)12-13-3-1-4-15(19)11-13/h1,3-4,6-9,11H,2,5,10,12H2,(H,21,22).
What are the key properties of 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid?
4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid has a molecular weight of 491.20 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 3701527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).