N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide

C16H22N2O3S — CID 21257146

IUPACN-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide
SMILESCCN(C1CC(C)(C)Oc2ccc(C#N)cc21)S(=O)(=O)CC
InChIInChI=1S/C16H22N2O3S/c1-5-18(22(19,20)6-2)14-10-16(3,4)21-15-8-7-12(11-17)9-13(14)15/h7-9,14H,5-6,10H2,1-4H3
InChIKeyXPZPEJKQOWBJNY-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.83
Rot. Bonds4

About N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide

N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide (PubChem CID 21257146) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide.

Molecular Properties

Compound NameN-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide
PubChem CID21257146
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide
SMILESCCN(C1CC(C)(C)Oc2ccc(C#N)cc21)S(=O)(=O)CC
InChIInChI=1S/C16H22N2O3S/c1-5-18(22(19,20)6-2)14-10-16(3,4)21-15-8-7-12(11-17)9-13(14)15/h7-9,14H,5-6,10H2,1-4H3
InChIKeyXPZPEJKQOWBJNY-UHFFFAOYSA-N
XLogP2.83
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide?
The IUPAC name of N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide (CID 21257146) is N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide.
What is the SMILES notation for N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide?
The canonical SMILES for N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide is CCN(C1CC(C)(C)Oc2ccc(C#N)cc21)S(=O)(=O)CC.
What is the InChIKey of N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide?
The InChIKey is XPZPEJKQOWBJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-18(22(19,20)6-2)14-10-16(3,4)21-15-8-7-12(11-17)9-13(14)15/h7-9,14H,5-6,10H2,1-4H3.
What are the key properties of N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide?
N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-ethylethanesulfonamide is sourced from PubChem (CID 21257146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).