N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide

C23H28N2O4S2 — CID 20522623

IUPACN-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)NC1CC2CSCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H28N2O4S2/c1-29-22-9-8-20(31(2,27)28)12-21(22)23(26)24-17-10-18-14-30-15-19(11-17)25(18)13-16-6-4-3-5-7-16/h3-9,12,17-19H,10-11,13-15H2,1-2H3,(H,24,26)
InChIKeyDRUNTGUGTCDRFP-UHFFFAOYSA-N
MW460.62 g/mol
LogP2.98
Rot. Bonds6

About N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide

N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide (PubChem CID 20522623) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide
PubChem CID20522623
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC NameN-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)NC1CC2CSCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H28N2O4S2/c1-29-22-9-8-20(31(2,27)28)12-21(22)23(26)24-17-10-18-14-30-15-19(11-17)25(18)13-16-6-4-3-5-7-16/h3-9,12,17-19H,10-11,13-15H2,1-2H3,(H,24,26)
InChIKeyDRUNTGUGTCDRFP-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 3059378
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
5-chloro-N-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 56672418
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
2-fluoro-N-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813940
(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
CID 126807281
2-chloro-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110280
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109

Frequently Asked Questions

What is the IUPAC name of N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide?
The IUPAC name of N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide (CID 20522623) is N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide?
The canonical SMILES for N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide is COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CC2CSCC(C1)N2Cc1ccccc1.
What is the InChIKey of N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide?
The InChIKey is DRUNTGUGTCDRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-29-22-9-8-20(31(2,27)28)12-21(22)23(26)24-17-10-18-14-30-15-19(11-17)25(18)13-16-6-4-3-5-7-16/h3-9,12,17-19H,10-11,13-15H2,1-2H3,(H,24,26).
What are the key properties of N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide?
N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide has a molecular weight of 460.62 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-benzyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl)-2-methoxy-5-methylsulfonylbenzamide is sourced from PubChem (CID 20522623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).