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

C17H18BrNO4S — CID 70847524

IUPACmethyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-6-8-16(9-7-13)24(21,22)19(12-17(20)23-2)11-14-4-3-5-15(18)10-14/h3-10H,11-12H2,1-2H3
InChIKeyPTMSMKRVGONDMA-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.12
Rot. Bonds6

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

methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 70847524) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID70847524
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namemethyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18BrNO4S/c1-13-6-8-16(9-7-13)24(21,22)19(12-17(20)23-2)11-14-4-3-5-15(18)10-14/h3-10H,11-12H2,1-2H3
InChIKeyPTMSMKRVGONDMA-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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Related Compounds

2-(N-benzyl-4-methylphenylsulfonamido)acetic acid
CID 294713
N-[(4-bromophenyl)sulfonyl]-N-(2-phenylethyl)glycine
CID 1092328
N-benzyl-N-[(4-bromophenyl)sulfonyl]glycine
CID 1299569
methyl N-benzyl-N-[(4-fluorophenyl)sulfonyl]glycinate
CID 2993744
Ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate
CID 4678099
Methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate
CID 31849447
2-[Benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid
CID 59051605
3-bromo-N'-[({methyl[(4-methylphenyl)sulfonyl]amino}acetyl)oxy]benzenecarboximidamide
CID 9567426
methyl N-benzyl-N-[(4-methylphenyl)sulfonyl]glycinate
CID 717868
2-(N-(4-bromobenzyl)-4-methylphenylsulfonamido)acetic acid
CID 1299499
N-(4-bromobenzyl)-N-(phenylsulfonyl)glycine
CID 1233804
N-[(4-bromophenyl)sulfonyl]-N-(4-methylbenzyl)glycine
CID 1314619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate (CID 70847524) is methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate is COC(=O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is PTMSMKRVGONDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-13-6-8-16(9-7-13)24(21,22)19(12-17(20)23-2)11-14-4-3-5-15(18)10-14/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
methyl 2-[(3-bromophenyl)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 methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 70847524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).