2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid

C20H18BrNO4S — CID 138520359

IUPAC2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid
SMILESCC(c1cccc2ccccc12)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C20H18BrNO4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20(23)24)22-27(25,26)16-11-9-15(21)10-12-16/h2-13,19,22H,1H3,(H,23,24)
InChIKeyDXIVTWUAFSLUJV-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.14
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid

2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid (PubChem CID 138520359) has the molecular formula C20H18BrNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid
PubChem CID138520359
Molecular FormulaC20H18BrNO4S
Molecular Weight448.34 g/mol
Exact Mass447.01
IUPAC Name2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid
SMILESCC(c1cccc2ccccc12)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C20H18BrNO4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20(23)24)22-27(25,26)16-11-9-15(21)10-12-16/h2-13,19,22H,1H3,(H,23,24)
InChIKeyDXIVTWUAFSLUJV-UHFFFAOYSA-N
XLogP4.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1-cyano-2-naphthalen-1-ylpropyl)benzenesulfonamide
CID 138520535
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-(1-naphthalen-1-ylethyl)butanamide
CID 112771331
2-fluoro-3-naphthalen-1-ylbutanoic acid
CID 81357950
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
CID 65284826
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-phenylpropanamide
CID 1296182
2-[(4-bromophenyl)sulfonylamino]-3-phenylmethoxybutanamide
CID 6735066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid (CID 138520359) is 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid is CC(c1cccc2ccccc12)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid?
The InChIKey is DXIVTWUAFSLUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20(23)24)22-27(25,26)16-11-9-15(21)10-12-16/h2-13,19,22H,1H3,(H,23,24).
What are the key properties of 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid?
2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid has a molecular weight of 448.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonylamino]-3-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 138520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).