benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate

C16H16BrNO4S — CID 3870466

IUPACbenzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4S/c1-18(23(20,21)15-9-7-14(17)8-10-15)11-16(19)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyANSBUJSXODVCBY-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.81
Rot. Bonds6

About benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate

benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate (PubChem CID 3870466) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
PubChem CID3870466
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namebenzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO4S/c1-18(23(20,21)15-9-7-14(17)8-10-15)11-16(19)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyANSBUJSXODVCBY-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate (CID 3870466) is benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The InChIKey is ANSBUJSXODVCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-18(23(20,21)15-9-7-14(17)8-10-15)11-16(19)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate has a molecular weight of 398.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 3870466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).