(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide

C12H14BrNO4S — CID 136582516

IUPAC(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide
SMILESC[C@@H]1CCO[C@@H]1C(=O)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO4S/c1-8-5-6-18-11(8)12(15)14-19(16,17)10-4-2-3-9(13)7-10/h2-4,7-8,11H,5-6H2,1H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyHDUKAXJYQLVEEJ-KCJUWKMLSA-N
MW348.22 g/mol
LogP1.68
Rot. Bonds3

About (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide

(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide (PubChem CID 136582516) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide
PubChem CID136582516
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide
SMILESC[C@@H]1CCO[C@@H]1C(=O)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO4S/c1-8-5-6-18-11(8)12(15)14-19(16,17)10-4-2-3-9(13)7-10/h2-4,7-8,11H,5-6H2,1H3,(H,14,15)/t8-,11+/m1/s1
InChIKeyHDUKAXJYQLVEEJ-KCJUWKMLSA-N
XLogP1.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-(3-acetamidophenyl)-3-methyloxolane-2-carboxamide
CID 124591887
3-bromo-N-[(1R,2R,4R)-2-hydroxy-4-methylcyclohexyl]benzenesulfonamide
CID 176717248
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
N-(2-fluoro-4-sulfamoylphenyl)-3-methyloxolane-2-carboxamide
CID 81434051
3-bromo-N-(2-cyclopropylpropan-2-yl)benzenesulfonamide
CID 103697730
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
N-[3-[(3-bromophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35541087
N-(2-bromo-3-pyridinyl)-3-methyloxolane-2-carboxamide
CID 103819174
4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809051
N-(3-methoxyphenyl)sulfonyloxane-4-carboxamide
CID 71935616
N-[2-(3-bromophenyl)sulfonylethyl]cyclopropanecarboxamide
CID 138020430
N-(4-bromo-2,5-difluorophenyl)-3-methyloxolane-2-carboxamide
CID 103842465

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide?
The IUPAC name of (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide (CID 136582516) is (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide?
The canonical SMILES for (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide is C[C@@H]1CCO[C@@H]1C(=O)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide?
The InChIKey is HDUKAXJYQLVEEJ-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-5-6-18-11(8)12(15)14-19(16,17)10-4-2-3-9(13)7-10/h2-4,7-8,11H,5-6H2,1H3,(H,14,15)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide?
(2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide has a molecular weight of 348.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(3-bromophenyl)sulfonyl-3-methyloxolane-2-carboxamide is sourced from PubChem (CID 136582516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).