(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

C21H27N3O4S — CID 98664489

IUPAC(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-24-11-3-6-19(24)23-29(27,28)18-9-7-17(8-10-18)22-21(26)16-12-14-4-2-5-15(13-16)20(14)25/h7-10,14-16H,2-6,11-13H2,1H3,(H,22,26)/t14-,15-/m1/s1
InChIKeyVFWWTKOURKRPRI-HUUCEWRRSA-N
MW417.53 g/mol
LogP2.83
Rot. Bonds4

About (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 98664489) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
PubChem CID98664489
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C21H27N3O4S/c1-24-11-3-6-19(24)23-29(27,28)18-9-7-17(8-10-18)22-21(26)16-12-14-4-2-5-15(13-16)20(14)25/h7-10,14-16H,2-6,11-13H2,1H3,(H,22,26)/t14-,15-/m1/s1
InChIKeyVFWWTKOURKRPRI-HUUCEWRRSA-N
XLogP2.83
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46797295
N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16547474
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
1-(2-methoxy-5-methylphenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 55967565
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
1-tert-butyl-3-cyclopropyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]pyrazole-5-carboxamide
CID 55801763
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
(1R,5R)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802951
(1R,5S)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802950
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (CID 98664489) is (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1.
What is the InChIKey of (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is VFWWTKOURKRPRI-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-24-11-3-6-19(24)23-29(27,28)18-9-7-17(8-10-18)22-21(26)16-12-14-4-2-5-15(13-16)20(14)25/h7-10,14-16H,2-6,11-13H2,1H3,(H,22,26)/t14-,15-/m1/s1.
What are the key properties of (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
(1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 98664489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).