2-[benzenesulfonyl(benzyl)amino]acetic acid

C15H15NO4S — CID 561634

IUPAC2-[benzenesulfonyl(benzyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15NO4S/c17-15(18)12-16(11-13-7-3-1-4-8-13)21(19,20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
InChIKeyFCKRXCSEKNQVMQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.96
Rot. Bonds6

About 2-[benzenesulfonyl(benzyl)amino]acetic acid

2-[benzenesulfonyl(benzyl)amino]acetic acid (PubChem CID 561634) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]acetic acid
PubChem CID561634
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[benzenesulfonyl(benzyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15NO4S/c17-15(18)12-16(11-13-7-3-1-4-8-13)21(19,20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
InChIKeyFCKRXCSEKNQVMQ-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]acetic acid (CID 561634) is 2-[benzenesulfonyl(benzyl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]acetic acid is O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]acetic acid?
The InChIKey is FCKRXCSEKNQVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-15(18)12-16(11-13-7-3-1-4-8-13)21(19,20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18).
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]acetic acid?
2-[benzenesulfonyl(benzyl)amino]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]acetic acid is sourced from PubChem (CID 561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).