2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid

C16H15BrClNO4S — CID 23645764

IUPAC2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO4S/c1-11(16(20)21)19(10-12-4-2-3-5-15(12)18)24(22,23)14-8-6-13(17)7-9-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyPCISVEMVVYDQKP-UHFFFAOYSA-N
MW432.72 g/mol
LogP3.77
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid

2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid (PubChem CID 23645764) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
PubChem CID23645764
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrClNO4S/c1-11(16(20)21)19(10-12-4-2-3-5-15(12)18)24(22,23)14-8-6-13(17)7-9-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyPCISVEMVVYDQKP-UHFFFAOYSA-N
XLogP3.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid (CID 23645764) is 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The InChIKey is PCISVEMVVYDQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c1-11(16(20)21)19(10-12-4-2-3-5-15(12)18)24(22,23)14-8-6-13(17)7-9-14/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid has a molecular weight of 432.72 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23645764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).