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

C16H16BrNO4S — CID 2233922

IUPAC(2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-6-8-14(9-7-12)23(20,21)18-10-16(19)22-11-13-4-2-3-5-15(13)17/h2-9,18H,10-11H2,1H3
InChIKeyMRQKTMJWJDMPGR-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.78
Rot. Bonds6

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

(2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2233922) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID2233922
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name(2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-6-8-14(9-7-12)23(20,21)18-10-16(19)22-11-13-4-2-3-5-15(13)17/h2-9,18H,10-11H2,1H3
InChIKeyMRQKTMJWJDMPGR-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 2233922) is (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is MRQKTMJWJDMPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-12-6-8-14(9-7-12)23(20,21)18-10-16(19)22-11-13-4-2-3-5-15(13)17/h2-9,18H,10-11H2,1H3.
What are the key properties of (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
(2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 398.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2233922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).