(2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C17H18BrNO4S — CID 7169769

IUPAC(2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-7-9-15(10-8-13)24(21,22)19(2)11-17(20)23-12-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3
InChIKeyKZLYLXBIZKHYME-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.12
Rot. Bonds6

About (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

(2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7169769) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7169769
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-7-9-15(10-8-13)24(21,22)19(2)11-17(20)23-12-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3
InChIKeyKZLYLXBIZKHYME-UHFFFAOYSA-N
XLogP3.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7169769) is (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KZLYLXBIZKHYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-13-7-9-15(10-8-13)24(21,22)19(2)11-17(20)23-12-14-5-3-4-6-16(14)18/h3-10H,11-12H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
(2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 412.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7169769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).