6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C19H29N3O3S — CID 156607282

IUPAC6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCOc1ccc(C=CCN2CC3CCC2CN(S(=O)(=O)N(C)C)C3)cc1
InChIInChI=1S/C19H29N3O3S/c1-20(2)26(23,24)22-14-17-6-9-18(15-22)21(13-17)12-4-5-16-7-10-19(25-3)11-8-16/h4-5,7-8,10-11,17-18H,6,9,12-15H2,1-3H3
InChIKeyNRTGVZSFISLKTN-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.91
Rot. Bonds6

About 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 156607282) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID156607282
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCOc1ccc(C=CCN2CC3CCC2CN(S(=O)(=O)N(C)C)C3)cc1
InChIInChI=1S/C19H29N3O3S/c1-20(2)26(23,24)22-14-17-6-9-18(15-22)21(13-17)12-4-5-16-7-10-19(25-3)11-8-16/h4-5,7-8,10-11,17-18H,6,9,12-15H2,1-3H3
InChIKeyNRTGVZSFISLKTN-UHFFFAOYSA-N
XLogP1.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 156607282) is 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is COc1ccc(C=CCN2CC3CCC2CN(S(=O)(=O)N(C)C)C3)cc1.
What is the InChIKey of 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is NRTGVZSFISLKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-20(2)26(23,24)22-14-17-6-9-18(15-22)21(13-17)12-4-5-16-7-10-19(25-3)11-8-16/h4-5,7-8,10-11,17-18H,6,9,12-15H2,1-3H3.
What are the key properties of 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 379.53 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 156607282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).