2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C15H21BrN2O4S — CID 7367014

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cc(N(CC(=O)NC[C@H]2CCCO2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C15H21BrN2O4S/c1-11-8-12(5-6-14(11)16)18(23(2,20)21)10-15(19)17-9-13-4-3-7-22-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyAYOZVYYCWMYJHI-CYBMUJFWSA-N
MW405.31 g/mol
LogP1.82
Rot. Bonds6

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 7367014) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID7367014
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCc1cc(N(CC(=O)NC[C@H]2CCCO2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C15H21BrN2O4S/c1-11-8-12(5-6-14(11)16)18(23(2,20)21)10-15(19)17-9-13-4-3-7-22-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyAYOZVYYCWMYJHI-CYBMUJFWSA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3252615
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7443283
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
2-(4-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 976928
2-(4-ethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2929871
2-(3-chloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144142
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1143002
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1135711
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27136302
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113155010
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 50807919

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 7367014) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1cc(N(CC(=O)NC[C@H]2CCCO2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is AYOZVYYCWMYJHI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-11-8-12(5-6-14(11)16)18(23(2,20)21)10-15(19)17-9-13-4-3-7-22-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,19)/t13-/m1/s1.
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 405.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7367014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).