[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol

C19H22N6O3S — CID 172884050

IUPAC[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol
SMILESCc1cccc(C)c1-n1nnnc1[C@@H]1CC[C@@H](CO)N1S(=O)(=O)c1cccnc1
InChIInChI=1S/C19H22N6O3S/c1-13-5-3-6-14(2)18(13)24-19(21-22-23-24)17-9-8-15(12-26)25(17)29(27,28)16-7-4-10-20-11-16/h3-7,10-11,15,17,26H,8-9,12H2,1-2H3/t15-,17-/m0/s1
InChIKeySMWDBHOCISPANW-RDJZCZTQSA-N
MW414.49 g/mol
LogP1.56
Rot. Bonds5

About [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol

[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol (PubChem CID 172884050) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol
PubChem CID172884050
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol
SMILESCc1cccc(C)c1-n1nnnc1[C@@H]1CC[C@@H](CO)N1S(=O)(=O)c1cccnc1
InChIInChI=1S/C19H22N6O3S/c1-13-5-3-6-14(2)18(13)24-19(21-22-23-24)17-9-8-15(12-26)25(17)29(27,28)16-7-4-10-20-11-16/h3-7,10-11,15,17,26H,8-9,12H2,1-2H3/t15-,17-/m0/s1
InChIKeySMWDBHOCISPANW-RDJZCZTQSA-N
XLogP1.56
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N'-(2-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521058
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]pyridine-3-sulfonamide
CID 41350032
N-(2-methylphenyl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 39010289
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
N-(1-pyridin-3-ylethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43066226
N-propyl-N'-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521045
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
1-(1-pyridin-3-ylsulfonylpiperidin-2-yl)propan-2-ol
CID 79538362
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N'-(4-methylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521056

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol (CID 172884050) is [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol is Cc1cccc(C)c1-n1nnnc1[C@@H]1CC[C@@H](CO)N1S(=O)(=O)c1cccnc1.
What is the InChIKey of [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol?
The InChIKey is SMWDBHOCISPANW-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-13-5-3-6-14(2)18(13)24-19(21-22-23-24)17-9-8-15(12-26)25(17)29(27,28)16-7-4-10-20-11-16/h3-7,10-11,15,17,26H,8-9,12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol?
[(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol has a molecular weight of 414.49 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 172884050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).