2-[benzyl-(4-bromophenyl)sulfonylamino]acetate

C15H13BrNO4S- — CID 7317037

IUPAC2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
SMILESO=C([O-])CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/p-1
InChIKeyKECSIUYPOBCMOK-UHFFFAOYSA-M
MW383.24 g/mol
LogP1.39
Rot. Bonds6

About 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate

2-[benzyl-(4-bromophenyl)sulfonylamino]acetate (PubChem CID 7317037) has the molecular formula C15H13BrNO4S- and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
PubChem CID7317037
Molecular FormulaC15H13BrNO4S-
Molecular Weight383.24 g/mol
Exact Mass381.98
IUPAC Name2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
SMILESO=C([O-])CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/p-1
InChIKeyKECSIUYPOBCMOK-UHFFFAOYSA-M
XLogP1.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(carboxylatomethyl)amino]acetate
CID 2321785
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 1092328
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 1329355
N,N-dibenzyl-7-bromonaphthalene-2-sulfonamide
CID 44550989

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate?
The IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate (CID 7317037) is 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate.
What is the SMILES notation for 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate?
The canonical SMILES for 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate is O=C([O-])CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate?
The InChIKey is KECSIUYPOBCMOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14BrNO4S/c16-13-6-8-14(9-7-13)22(20,21)17(11-15(18)19)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/p-1.
What are the key properties of 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate?
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate has a molecular weight of 383.24 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-bromophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7317037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).