methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate

C10H12BrNO4S — CID 2995209

IUPACmethyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO4S/c1-12(7-10(13)16-2)17(14,15)9-5-3-8(11)4-6-9/h3-6H,7H2,1-2H3
InChIKeyNAAYXMBSXZUZLZ-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate

methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate (PubChem CID 2995209) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
PubChem CID2995209
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namemethyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
SMILESCOC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO4S/c1-12(7-10(13)16-2)17(14,15)9-5-3-8(11)4-6-9/h3-6H,7H2,1-2H3
InChIKeyNAAYXMBSXZUZLZ-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 253128
2-(N-methyl4-bromobenzenesulfonamido)acetic acid
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Methyl 2-(4-bromobenzenesulfonamido)acetate
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2-(4-Bromobenzenesulfonamido)acetic acid
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methyl (2S)-2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate
CID 16060222
N-[(4-bromophenyl)sulfonyl]-N-cyclohexylglycine
CID 1233801
Methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate
CID 16746527
ethyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonyl-prop-2-ynylamino]propanoate
CID 46902229
4-bromo-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
CID 789098
Ethyl 2-(4-bromobenzenesulfonamido)acetate
CID 3118650
Methyl 2-[benzenesulfonyl(methyl)amino]acetate
CID 4584366
Methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]propanoate
CID 24867996

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate (CID 2995209) is methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate is COC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NAAYXMBSXZUZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-12(7-10(13)16-2)17(14,15)9-5-3-8(11)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate has a molecular weight of 322.18 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2995209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).