2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid

C15H14BrNO4S — CID 1233804

IUPAC2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14BrNO4S/c16-13-8-6-12(7-9-13)10-17(11-15(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19)
InChIKeyYEYXWXSNROROJY-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.72
Rot. Bonds6

About 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid (PubChem CID 1233804) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid
PubChem CID1233804
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14BrNO4S/c16-13-8-6-12(7-9-13)10-17(11-15(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19)
InChIKeyYEYXWXSNROROJY-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid (CID 1233804) is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid?
The InChIKey is YEYXWXSNROROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c16-13-8-6-12(7-9-13)10-17(11-15(18)19)22(20,21)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,19).
What are the key properties of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid?
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid has a molecular weight of 384.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 1233804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).