[3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate

C27H32N2O6S — CID 177370361

IUPAC[3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cn(S(=O)(=O)c2cccc(OCCCOC)c2)c2c1CCCCc1ccccc1-2
InChIInChI=1S/C27H32N2O6S/c1-28-27(30)35-19-21-18-29(26-24-13-5-3-9-20(24)10-4-6-14-25(21)26)36(31,32)23-12-7-11-22(17-23)34-16-8-15-33-2/h3,5,7,9,11-13,17-18H,4,6,8,10,14-16,19H2,1-2H3,(H,28,30)
InChIKeyIJRDPYDSTGJWQT-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.54
Rot. Bonds9

About [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate

[3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate (PubChem CID 177370361) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate
PubChem CID177370361
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name[3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cn(S(=O)(=O)c2cccc(OCCCOC)c2)c2c1CCCCc1ccccc1-2
InChIInChI=1S/C27H32N2O6S/c1-28-27(30)35-19-21-18-29(26-24-13-5-3-9-20(24)10-4-6-14-25(21)26)36(31,32)23-12-7-11-22(17-23)34-16-8-15-33-2/h3,5,7,9,11-13,17-18H,4,6,8,10,14-16,19H2,1-2H3,(H,28,30)
InChIKeyIJRDPYDSTGJWQT-UHFFFAOYSA-N
XLogP4.54
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-methoxyphenyl)sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]-N-methylmethanamine;hydrochloride
CID 177315055
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride
CID 177315200
N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine
CID 177315116
2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
CID 175482042
[1-(3-fluorophenyl)sulfonyl-4,5-dihydrobenzo[g]indol-3-yl]methanol
CID 177315196
methyl 3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxylate
CID 177315134
[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
CID 140530795
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
CID 167299028
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721156
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
5-(2-methoxyethylsulfonyl)-1,2,3,4-tetrahydronaphthalene
CID 158263200

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate?
The IUPAC name of [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate (CID 177370361) is [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate.
What is the SMILES notation for [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate?
The canonical SMILES for [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate is CNC(=O)OCc1cn(S(=O)(=O)c2cccc(OCCCOC)c2)c2c1CCCCc1ccccc1-2.
What is the InChIKey of [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate?
The InChIKey is IJRDPYDSTGJWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-28-27(30)35-19-21-18-29(26-24-13-5-3-9-20(24)10-4-6-14-25(21)26)36(31,32)23-12-7-11-22(17-23)34-16-8-15-33-2/h3,5,7,9,11-13,17-18H,4,6,8,10,14-16,19H2,1-2H3,(H,28,30).
What are the key properties of [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate?
[3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate has a molecular weight of 512.63 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-methoxypropoxy)phenyl]sulfonyl-3-azatricyclo[9.4.0.02,6]pentadeca-1(15),2(6),4,11,13-pentaen-5-yl]methyl N-methylcarbamate is sourced from PubChem (CID 177370361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).