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

C13H19NO4S — CID 141021189

IUPACN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
SMILESCOC(CN(c1ccc2c(c1)CC2)S(C)(=O)=O)OC
InChIInChI=1S/C13H19NO4S/c1-17-13(18-2)9-14(19(3,15)16)12-7-6-10-4-5-11(10)8-12/h6-8,13H,4-5,9H2,1-3H3
InChIKeyKWGPQGAEUNNMCG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.17
Rot. Bonds6

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

N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide (PubChem CID 141021189) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
PubChem CID141021189
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
SMILESCOC(CN(c1ccc2c(c1)CC2)S(C)(=O)=O)OC
InChIInChI=1S/C13H19NO4S/c1-17-13(18-2)9-14(19(3,15)16)12-7-6-10-4-5-11(10)8-12/h6-8,13H,4-5,9H2,1-3H3
InChIKeyKWGPQGAEUNNMCG-UHFFFAOYSA-N
XLogP1.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(8-cyano-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide
CID 15523871
N-(1,3-benzodioxol-5-yl)-N-(2,2-diethoxyethyl)methanesulfonamide
CID 10568486
N-(4-tert-butyl-3-chlorophenyl)-N-(2,2-diethoxyethyl)methanesulfonamide
CID 10833476
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188156
4-[[2,3-dihydro-1H-inden-5-yl(methylsulfonyl)amino]methyl]-N-(2-ethoxyphenyl)benzamide
CID 56832742
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133188775
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
N-(2,3-dihydro-1H-inden-5-yl)-N-(2-methylpropyl)-1,3-thiazole-2-sulfonamide
CID 141217723
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl N,N-dimethylsulfamate;hydrochloride
CID 172857062
N-(methoxymethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115258314

Frequently Asked Questions

What is the IUPAC name of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
The IUPAC name of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide (CID 141021189) is N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide.
What is the SMILES notation for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
The canonical SMILES for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide is COC(CN(c1ccc2c(c1)CC2)S(C)(=O)=O)OC.
What is the InChIKey of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
The InChIKey is KWGPQGAEUNNMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-13(18-2)9-14(19(3,15)16)12-7-6-10-4-5-11(10)8-12/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide?
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-(2,2-dimethoxyethyl)methanesulfonamide is sourced from PubChem (CID 141021189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).