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

C16H16BrNO4S — CID 7839574

IUPAC(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-5-7-15(8-6-12)23(20,21)18-10-16(19)22-11-13-3-2-4-14(17)9-13/h2-9,18H,10-11H2,1H3
InChIKeyKPIUXCQVHLOEOC-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.78
Rot. Bonds6

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

(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7839574) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID7839574
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-5-7-15(8-6-12)23(20,21)18-10-16(19)22-11-13-3-2-4-14(17)9-13/h2-9,18H,10-11H2,1H3
InChIKeyKPIUXCQVHLOEOC-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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Related Compounds

(3-methylphenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061287
benzyl 2-[(3-methylphenyl)sulfonylamino]acetate
CID 3735123
(4-methylphenyl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetate
CID 7847537
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
(4-bromophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 1218601
pyridin-2-ylmethyl 2-[(3-bromophenyl)sulfonylamino]acetate
CID 55527991
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8924831
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954223
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 7839574) is (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is KPIUXCQVHLOEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-12-5-7-15(8-6-12)23(20,21)18-10-16(19)22-11-13-3-2-4-14(17)9-13/h2-9,18H,10-11H2,1H3.
What are the key properties of (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
(3-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 (3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7839574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).