4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate

C17H16BrFNO4S- — CID 3701532

IUPAC4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate
SMILESO=C([O-])CCCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrFNO4S/c18-14-7-9-15(10-8-14)25(23,24)20(11-3-6-17(21)22)12-13-4-1-2-5-16(13)19/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,22)/p-1
InChIKeyHNURRXNIGUYJTK-UHFFFAOYSA-M
MW429.29 g/mol
LogP2.31
Rot. Bonds8

About 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate

4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate (PubChem CID 3701532) has the molecular formula C17H16BrFNO4S- and a molecular weight of 429.29 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate
PubChem CID3701532
Molecular FormulaC17H16BrFNO4S-
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC Name4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate
SMILESO=C([O-])CCCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrFNO4S/c18-14-7-9-15(10-8-14)25(23,24)20(11-3-6-17(21)22)12-13-4-1-2-5-16(13)19/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,22)/p-1
InChIKeyHNURRXNIGUYJTK-UHFFFAOYSA-M
XLogP2.31
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 100794637
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 100790660
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
2-[(4-bromophenyl)sulfonyl-(carboxylatomethyl)amino]acetate
CID 2321785
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037
N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 100797750
1-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)propan-2-one
CID 64643723
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methylacetamide
CID 100792620
N-[(2-fluorophenyl)methyl]-N-prop-2-ynylbenzenesulfonamide
CID 47808296
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-hydroxypropyl)acetamide
CID 4005841
N-[1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 43871955

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate?
The IUPAC name of 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate (CID 3701532) is 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate?
The canonical SMILES for 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate is O=C([O-])CCCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate?
The InChIKey is HNURRXNIGUYJTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17BrFNO4S/c18-14-7-9-15(10-8-14)25(23,24)20(11-3-6-17(21)22)12-13-4-1-2-5-16(13)19/h1-2,4-5,7-10H,3,6,11-12H2,(H,21,22)/p-1.
What are the key properties of 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate?
4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate has a molecular weight of 429.29 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]butanoate is sourced from PubChem (CID 3701532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).