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

C17H18BrNO4S — CID 7169792

IUPAC(3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-6-8-16(9-7-13)24(21,22)19(2)11-17(20)23-12-14-4-3-5-15(18)10-14/h3-10H,11-12H2,1-2H3
InChIKeyDMHRPHVUFWYHLL-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.12
Rot. Bonds6

About (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

(3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7169792) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7169792
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-6-8-16(9-7-13)24(21,22)19(2)11-17(20)23-12-14-4-3-5-15(18)10-14/h3-10H,11-12H2,1-2H3
InChIKeyDMHRPHVUFWYHLL-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 (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7169792) is (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is DMHRPHVUFWYHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-13-6-8-16(9-7-13)24(21,22)19(2)11-17(20)23-12-14-4-3-5-15(18)10-14/h3-10H,11-12H2,1-2H3.
What are the key properties of (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
(3-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 (3-bromophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7169792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).