N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide

C21H25N3O5S — CID 156610220

IUPACN-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C3CCC2CC(NC(=O)c2ccncc2)C3)c1
InChIInChI=1S/C21H25N3O5S/c1-28-18-5-6-19(29-2)20(13-18)30(26,27)24-16-3-4-17(24)12-15(11-16)23-21(25)14-7-9-22-10-8-14/h5-10,13,15-17H,3-4,11-12H2,1-2H3,(H,23,25)
InChIKeyIKMCRUHDXDTSCV-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.21
Rot. Bonds6

About N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide

N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (PubChem CID 156610220) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
PubChem CID156610220
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C3CCC2CC(NC(=O)c2ccncc2)C3)c1
InChIInChI=1S/C21H25N3O5S/c1-28-18-5-6-19(29-2)20(13-18)30(26,27)24-16-3-4-17(24)12-15(11-16)23-21(25)14-7-9-22-10-8-14/h5-10,13,15-17H,3-4,11-12H2,1-2H3,(H,23,25)
InChIKeyIKMCRUHDXDTSCV-UHFFFAOYSA-N
XLogP2.21
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,5S)-8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912256
N-[(1R,5S)-8-(3,4,5-trimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912344
N-[(1S,5R)-8-(3-fluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912326
N-[(1R,5S)-8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912343
N-[(1R,5S)-8-(2-methoxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 110876575
4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610393
4-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 30747502
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
N-[8-(2,4-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610369
N-[(1R,2S)-2-[(2,5-dimethoxyphenyl)methylcarbamoyl]cyclopentyl]pyridine-4-carboxamide
CID 91913023
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N-hydroxybenzamide
CID 58845026
(2R)-N-cyclopropyl-2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8804115

Frequently Asked Questions

What is the IUPAC name of N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (CID 156610220) is N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2C3CCC2CC(NC(=O)c2ccncc2)C3)c1.
What is the InChIKey of N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The InChIKey is IKMCRUHDXDTSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-28-18-5-6-19(29-2)20(13-18)30(26,27)24-16-3-4-17(24)12-15(11-16)23-21(25)14-7-9-22-10-8-14/h5-10,13,15-17H,3-4,11-12H2,1-2H3,(H,23,25).
What are the key properties of N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2,5-dimethoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 156610220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).