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

C23H27ClN2O3S — CID 177315055

IUPAC1-[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
SMILESCNCc1cn(S(=O)(=O)c2cccc(OC)c2)c2c1CCCCc1ccccc1-2.Cl
InChIInChI=1S/C23H26N2O3S.ClH/c1-24-15-18-16-25(29(26,27)20-11-7-10-19(14-20)28-2)23-21-12-5-3-8-17(21)9-4-6-13-22(18)23;/h3,5,7-8,10-12,14,16,24H,4,6,9,13,15H2,1-2H3;1H
InChIKeyVKKRCFYNZXPCAR-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.42
Rot. Bonds5

About 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

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 (PubChem CID 177315055) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177315055
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name1-[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
SMILESCNCc1cn(S(=O)(=O)c2cccc(OC)c2)c2c1CCCCc1ccccc1-2.Cl
InChIInChI=1S/C23H26N2O3S.ClH/c1-24-15-18-16-25(29(26,27)20-11-7-10-19(14-20)28-2)23-21-12-5-3-8-17(21)9-4-6-13-22(18)23;/h3,5,7-8,10-12,14,16,24H,4,6,9,13,15H2,1-2H3;1H
InChIKeyVKKRCFYNZXPCAR-UHFFFAOYSA-N
XLogP4.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
[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
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
[1-(3-fluorophenyl)sulfonyl-4,5-dihydrobenzo[g]indol-3-yl]methanol
CID 177315196
1-[5-(2,5-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 122656862
1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[5-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353587
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
N-methyl-1-[4-methyl-1-(3-methylphenyl)sulfonyl-5-phenylpyrrol-3-yl]methanamine
CID 66924782
1-[4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 178134547
2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole
CID 175217453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1cn(S(=O)(=O)c2cccc(OC)c2)c2c1CCCCc1ccccc1-2.Cl.
What is the InChIKey of 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?
The InChIKey is VKKRCFYNZXPCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S.ClH/c1-24-15-18-16-25(29(26,27)20-11-7-10-19(14-20)28-2)23-21-12-5-3-8-17(21)9-4-6-13-22(18)23;/h3,5,7-8,10-12,14,16,24H,4,6,9,13,15H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 447.00 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177315055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).