3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

C14H18N2O3S — CID 90938867

IUPAC3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(N)(=O)=O)c(C)c1C1(CC#N)CC1
InChIInChI=1S/C14H18N2O3S/c1-9-8-11(19-3)12(14(4-5-14)6-7-15)10(2)13(9)20(16,17)18/h8H,4-6H2,1-3H3,(H2,16,17,18)
InChIKeyBPUCVAKLUPASTD-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.90
Rot. Bonds4

About 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 90938867) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
PubChem CID90938867
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(N)(=O)=O)c(C)c1C1(CC#N)CC1
InChIInChI=1S/C14H18N2O3S/c1-9-8-11(19-3)12(14(4-5-14)6-7-15)10(2)13(9)20(16,17)18/h8H,4-6H2,1-3H3,(H2,16,17,18)
InChIKeyBPUCVAKLUPASTD-UHFFFAOYSA-N
XLogP1.90
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 90938867) is 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(N)(=O)=O)c(C)c1C1(CC#N)CC1.
What is the InChIKey of 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
The InChIKey is BPUCVAKLUPASTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-8-11(19-3)12(14(4-5-14)6-7-15)10(2)13(9)20(16,17)18/h8H,4-6H2,1-3H3,(H2,16,17,18).
What are the key properties of 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?
3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyanomethyl)cyclopropyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 90938867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).