5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C21H25N3O5S — CID 156602209

IUPAC5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(NC(=O)N2CC3CC2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1
InChIInChI=1S/C21H25N3O5S/c1-28-17-9-15(10-18(12-17)29-2)22-21(25)24-13-14-8-16(24)11-20(14)23-30(26,27)19-6-4-3-5-7-19/h3-7,9-10,12,14,16,20,23H,8,11,13H2,1-2H3,(H,22,25)
InChIKeyAVOQAEBNHNHGOQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.68
Rot. Bonds6

About 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156602209) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156602209
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(NC(=O)N2CC3CC2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1
InChIInChI=1S/C21H25N3O5S/c1-28-17-9-15(10-18(12-17)29-2)22-21(25)24-13-14-8-16(24)11-20(14)23-30(26,27)19-6-4-3-5-7-19/h3-7,9-10,12,14,16,20,23H,8,11,13H2,1-2H3,(H,22,25)
InChIKeyAVOQAEBNHNHGOQ-UHFFFAOYSA-N
XLogP2.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonamido)-N-(2,3-dihydro-1H-inden-5-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602227
N-[(1S,4S,5S)-2-(5-methylthiophene-2-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 87052873
N-[(1S,4S,5S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]benzenesulfonamide
CID 87052876
4-(cyclopropylsulfamoyl)-N-(3,5-dimethoxyphenyl)benzamide
CID 17496941
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
N-[(1S,4S,5S)-2-(2,4-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]benzamide
CID 53184800
2-benzyl-N-(3,5-dimethoxyphenyl)piperidine-1-carboxamide
CID 51134992
5-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156609917
(2R,4R)-1-[(3-bromo-5-methoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82860449
(2R)-2-(3,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 816356
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90589407
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 156602209) is 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is COc1cc(NC(=O)N2CC3CC2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1.
What is the InChIKey of 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AVOQAEBNHNHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-28-17-9-15(10-18(12-17)29-2)22-21(25)24-13-14-8-16(24)11-20(14)23-30(26,27)19-6-4-3-5-7-19/h3-7,9-10,12,14,16,20,23H,8,11,13H2,1-2H3,(H,22,25).
What are the key properties of 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-N-(3,5-dimethoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156602209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).