2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

C14H19BrN2O4S — CID 3252615

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyMSLOVNAEYFJQCE-UHFFFAOYSA-N
MW391.29 g/mol
LogP1.51
Rot. Bonds6

About 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3252615) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3252615
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyMSLOVNAEYFJQCE-UHFFFAOYSA-N
XLogP1.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7367014
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7443283
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27136302
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
2-(3-chloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144142
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1143002
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 50807919
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113155010
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1135711

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 3252615) is 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is MSLOVNAEYFJQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 391.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3252615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).