methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate

C22H21BrN2O4S — CID 2874476

IUPACmethyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21BrN2O4S/c1-29-21(26)15-24-22(16-8-4-2-5-9-16)19-14-17(23)12-13-20(19)25-30(27,28)18-10-6-3-7-11-18/h2-14,22,24-25H,15H2,1H3
InChIKeyAPSAOWGWFVQKGG-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.10
Rot. Bonds8

About methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate

methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate (PubChem CID 2874476) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate
PubChem CID2874476
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Namemethyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate
SMILESCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21BrN2O4S/c1-29-21(26)15-24-22(16-8-4-2-5-9-16)19-14-17(23)12-13-20(19)25-30(27,28)18-10-6-3-7-11-18/h2-14,22,24-25H,15H2,1H3
InChIKeyAPSAOWGWFVQKGG-UHFFFAOYSA-N
XLogP4.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate?
The IUPAC name of methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate (CID 2874476) is methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate is COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate?
The InChIKey is APSAOWGWFVQKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-29-21(26)15-24-22(16-8-4-2-5-9-16)19-14-17(23)12-13-20(19)25-30(27,28)18-10-6-3-7-11-18/h2-14,22,24-25H,15H2,1H3.
What are the key properties of methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate?
methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate has a molecular weight of 489.39 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-(benzenesulfonamido)-5-bromophenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 2874476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).