4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide

C12H16N2O3S — CID 103918588

IUPAC4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-2-11(9-15)14-18(16,17)12-5-3-10(4-6-12)7-8-13/h3-6,11,14-15H,2,7,9H2,1H3/t11-/m1/s1
InChIKeyRMLHGPMTGUEEBK-LLVKDONJSA-N
MW268.34 g/mol
LogP0.80
Rot. Bonds6

About 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide

4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide (PubChem CID 103918588) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
PubChem CID103918588
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-2-11(9-15)14-18(16,17)12-5-3-10(4-6-12)7-8-13/h3-6,11,14-15H,2,7,9H2,1H3/t11-/m1/s1
InChIKeyRMLHGPMTGUEEBK-LLVKDONJSA-N
XLogP0.80
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
CID 82164437
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[4-(cyanomethyl)phenyl]benzamide
CID 9260879
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
CID 4568672
4-butoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 22711687
N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 104981860

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide (CID 103918588) is 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide is CC[C@H](CO)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide?
The InChIKey is RMLHGPMTGUEEBK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-11(9-15)14-18(16,17)12-5-3-10(4-6-12)7-8-13/h3-6,11,14-15H,2,7,9H2,1H3/t11-/m1/s1.
What are the key properties of 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide?
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 103918588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).