N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide

C22H28N4O3S — CID 166097333

IUPACN-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(N2[C@@H]3CC[C@H]2COC3)nc1
InChIInChI=1S/C22H28N4O3S/c27-30(28,24-18-10-11-25(14-18)13-17-4-2-1-3-5-17)21-8-9-22(23-12-21)26-19-6-7-20(26)16-29-15-19/h1-5,8-9,12,18-20,24H,6-7,10-11,13-16H2/t18-,19-,20+/m1/s1
InChIKeyGQXDYWFKFXSIOT-AQNXPRMDSA-N
MW428.56 g/mol
LogP2.00
Rot. Bonds6

About N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide

N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide (PubChem CID 166097333) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide
PubChem CID166097333
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(N2[C@@H]3CC[C@H]2COC3)nc1
InChIInChI=1S/C22H28N4O3S/c27-30(28,24-18-10-11-25(14-18)13-17-4-2-1-3-5-17)21-8-9-22(23-12-21)26-19-6-7-20(26)16-29-15-19/h1-5,8-9,12,18-20,24H,6-7,10-11,13-16H2/t18-,19-,20+/m1/s1
InChIKeyGQXDYWFKFXSIOT-AQNXPRMDSA-N
XLogP2.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-benzylpyrrolidin-3-yl]-6-(dimethylamino)pyridine-3-sulfonamide
CID 166097329
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
N-(1-benzylpyrrolidin-3-yl)-4-iodobenzenesulfonamide;hydrochloride
CID 53421091
N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
CID 166097304
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
CID 113437746
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
CID 166097378
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25042421
5-chloro-N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]pyridine-2-sulfonamide
CID 130225240

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide (CID 166097333) is N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide is O=S(=O)(N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(N2[C@@H]3CC[C@H]2COC3)nc1.
What is the InChIKey of N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide?
The InChIKey is GQXDYWFKFXSIOT-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-30(28,24-18-10-11-25(14-18)13-17-4-2-1-3-5-17)21-8-9-22(23-12-21)26-19-6-7-20(26)16-29-15-19/h1-5,8-9,12,18-20,24H,6-7,10-11,13-16H2/t18-,19-,20+/m1/s1.
What are the key properties of N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide?
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide has a molecular weight of 428.56 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-benzylpyrrolidin-3-yl]-6-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 166097333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).