N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide

C14H18N2O4S — CID 15523871

IUPACN-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
SMILESCOC(CN(c1ccc2c(c1)C(C#N)C2)S(C)(=O)=O)OC
InChIInChI=1S/C14H18N2O4S/c1-19-14(20-2)9-16(21(3,17)18)12-5-4-10-6-11(8-15)13(10)7-12/h4-5,7,11,14H,6,9H2,1-3H3
InChIKeyIDOYVJKSPBDLQC-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.23
Rot. Bonds6

About N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide

N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide (PubChem CID 15523871) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
PubChem CID15523871
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
SMILESCOC(CN(c1ccc2c(c1)C(C#N)C2)S(C)(=O)=O)OC
InChIInChI=1S/C14H18N2O4S/c1-19-14(20-2)9-16(21(3,17)18)12-5-4-10-6-11(8-15)13(10)7-12/h4-5,7,11,14H,6,9H2,1-3H3
InChIKeyIDOYVJKSPBDLQC-UHFFFAOYSA-N
XLogP1.23
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
CID 141021189
N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
CID 10568486
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile;sulfane
CID 159291041
N-(cyanomethyl)-N-(3,4-dichlorophenyl)methanesulfonamide
CID 20524760
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
N-cycloheptyl-3-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 113145193
N-(4-cyanophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
CID 113156582
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-methoxyethyl)acetamide
CID 113156555
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30221208
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899188
N-cycloheptyl-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 113155209
methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate
CID 59704808

Frequently Asked Questions

What is the IUPAC name of N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
The IUPAC name of N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide (CID 15523871) is N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide.
What is the SMILES notation for N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
The canonical SMILES for N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide is COC(CN(c1ccc2c(c1)C(C#N)C2)S(C)(=O)=O)OC.
What is the InChIKey of N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
The InChIKey is IDOYVJKSPBDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-19-14(20-2)9-16(21(3,17)18)12-5-4-10-6-11(8-15)13(10)7-12/h4-5,7,11,14H,6,9H2,1-3H3.
What are the key properties of N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide is sourced from PubChem (CID 15523871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).