N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide

C23H34N2O5S — CID 21477013

IUPACN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide
SMILESCOc1cc(OC)c(S(C)(=O)=O)cc1C(=O)NC1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C23H34N2O5S/c1-29-19-13-20(30-2)21(31(3,27)28)12-18(19)23(26)24-17-10-11-25(14-17)22-15-6-4-7-16(22)9-5-8-15/h12-13,15-17,22H,4-11,14H2,1-3H3,(H,24,26)
InChIKeyCBARQPHBWVPQTC-UHFFFAOYSA-N
MW450.60 g/mol
LogP2.88
Rot. Bonds6

About N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide

N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide (PubChem CID 21477013) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide
PubChem CID21477013
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC NameN-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide
SMILESCOc1cc(OC)c(S(C)(=O)=O)cc1C(=O)NC1CCN(C2C3CCCC2CCC3)C1
InChIInChI=1S/C23H34N2O5S/c1-29-19-13-20(30-2)21(31(3,27)28)12-18(19)23(26)24-17-10-11-25(14-17)22-15-6-4-7-16(22)9-5-8-15/h12-13,15-17,22H,4-11,14H2,1-3H3,(H,24,26)
InChIKeyCBARQPHBWVPQTC-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide with MolForge

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Related Compounds

N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-sulfamoylbenzamide
CID 67720688
N-[(3S)-1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methyl-5-nitrobenzamide
CID 67721126
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-5-chloro-4-(2,2-dimethylpropylamino)-2-methoxybenzamide;hydrochloride
CID 21477032
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2-methoxy-4-methylbenzenecarbothioamide
CID 21477045
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
5-chloro-N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-2-methoxy-4-(propanoylamino)benzamide
CID 139674623
5-(cyclohexylcarbamoyl)-2,4-dimethoxybenzoic acid
CID 131994752
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]-4-chloro-2-methoxybenzamide
CID 50847664
2,4,5-trimethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 1089289
2-hydroxy-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108560151
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
N-cyclooctyl-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590964

Frequently Asked Questions

What is the IUPAC name of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide?
The IUPAC name of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide (CID 21477013) is N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide?
The canonical SMILES for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide is COc1cc(OC)c(S(C)(=O)=O)cc1C(=O)NC1CCN(C2C3CCCC2CCC3)C1.
What is the InChIKey of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide?
The InChIKey is CBARQPHBWVPQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-29-19-13-20(30-2)21(31(3,27)28)12-18(19)23(26)24-17-10-11-25(14-17)22-15-6-4-7-16(22)9-5-8-15/h12-13,15-17,22H,4-11,14H2,1-3H3,(H,24,26).
What are the key properties of N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide?
N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide has a molecular weight of 450.60 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(9-bicyclo[3.3.1]nonanyl)pyrrolidin-3-yl]-2,4-dimethoxy-5-methylsulfonylbenzamide is sourced from PubChem (CID 21477013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).