2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid

C9H10BrNO4S — CID 723349

IUPAC2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)
InChIKeyPEINVNOSCFNBIB-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.15
Rot. Bonds4

About 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid

2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid (PubChem CID 723349) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid
PubChem CID723349
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)
InChIKeyPEINVNOSCFNBIB-UHFFFAOYSA-N
XLogP1.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.15
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-methylamino]acetic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid (CID 723349) is 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is PEINVNOSCFNBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid?
2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 308.15 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 723349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).