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

C18H19BrFNO4S — CID 20967324

IUPAC4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(S(=O)(=O)N(CCCC(=O)O)Cc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C18H19BrFNO4S/c1-13-11-16(8-9-17(13)20)26(24,25)21(10-2-3-18(22)23)12-14-4-6-15(19)7-5-14/h4-9,11H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyATFIOXZIUBGNDL-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.95
Rot. Bonds8

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

4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 20967324) has the molecular formula C18H19BrFNO4S and a molecular weight of 444.32 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid
PubChem CID20967324
Molecular FormulaC18H19BrFNO4S
Molecular Weight444.32 g/mol
Exact Mass443.02
IUPAC Name4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1cc(S(=O)(=O)N(CCCC(=O)O)Cc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C18H19BrFNO4S/c1-13-11-16(8-9-17(13)20)26(24,25)21(10-2-3-18(22)23)12-14-4-6-15(19)7-5-14/h4-9,11H,2-3,10,12H2,1H3,(H,22,23)
InChIKeyATFIOXZIUBGNDL-UHFFFAOYSA-N
XLogP3.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid (CID 20967324) is 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid is Cc1cc(S(=O)(=O)N(CCCC(=O)O)Cc2ccc(Br)cc2)ccc1F.
What is the InChIKey of 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is ATFIOXZIUBGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4S/c1-13-11-16(8-9-17(13)20)26(24,25)21(10-2-3-18(22)23)12-14-4-6-15(19)7-5-14/h4-9,11H,2-3,10,12H2,1H3,(H,22,23).
What are the key properties of 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid?
4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 444.32 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 20967324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).