3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C14H17BrN2O3S — CID 3688495

IUPAC3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3S/c15-12-4-1-6-14(10-12)21(18,19)17(8-3-7-16)11-13-5-2-9-20-13/h1,4,6,10,13H,2-3,5,8-9,11H2
InChIKeyWJDHPIOIQIUKJW-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.53
Rot. Bonds6

About 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3688495) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3688495
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCCO1)S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrN2O3S/c15-12-4-1-6-14(10-12)21(18,19)17(8-3-7-16)11-13-5-2-9-20-13/h1,4,6,10,13H,2-3,5,8-9,11H2
InChIKeyWJDHPIOIQIUKJW-UHFFFAOYSA-N
XLogP2.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23735291
4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3480817
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3694274
N-[2-chloro-4-[2-cyanoethyl(oxolan-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 3783296
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95312101
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000
3-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791453
3-bromo-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406414
3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 39982805
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3688495) is 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is N#CCCN(CC1CCCO1)S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is WJDHPIOIQIUKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c15-12-4-1-6-14(10-12)21(18,19)17(8-3-7-16)11-13-5-2-9-20-13/h1,4,6,10,13H,2-3,5,8-9,11H2.
What are the key properties of 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 373.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3688495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).