(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol

C16H20N4O3S — CID 46995521

IUPAC(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
SMILESCN(Cc1cnccn1)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C16H20N4O3S/c1-19(10-13-9-17-7-8-18-13)15-11-20(12-16(15)21)24(22,23)14-5-3-2-4-6-14/h2-9,15-16,21H,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyVZWJDCLDZWWNBS-HOTGVXAUSA-N
MW348.43 g/mol
LogP0.34
Rot. Bonds5

About (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol

(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol (PubChem CID 46995521) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
PubChem CID46995521
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol
SMILESCN(Cc1cnccn1)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C16H20N4O3S/c1-19(10-13-9-17-7-8-18-13)15-11-20(12-16(15)21)24(22,23)14-5-3-2-4-6-14/h2-9,15-16,21H,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyVZWJDCLDZWWNBS-HOTGVXAUSA-N
XLogP0.34
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-(benzenesulfonyl)-4-[(2-chlorophenyl)methyl-methylamino]pyrrolidin-3-ol
CID 133128363
(3R,4R)-4-[1-adamantylmethyl(methyl)amino]-1-(benzenesulfonyl)pyrrolidin-3-ol
CID 133122745
(3S,4S)-1-(benzenesulfonyl)-4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylamino]pyrrolidin-3-ol
CID 26331650
(3aR,5R,6R,7aS)-2-(benzenesulfonyl)-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673902
[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133129004
1-ethylsulfonyl-N-methyl-4-phenyl-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
CID 86969245
(3R,4S)-N,N-dimethyl-4-propan-2-yl-1-pyridin-3-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 154898078
N-methyl-N-(pyrazin-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 86969259
1-pyridin-3-ylsulfonylazetidin-3-ol
CID 63105318
(3S,4S)-1-(3-chlorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 131891133
(3aS,6aS)-5-(benzenesulfonyl)-2-(pyridin-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401946
(3R,4R)-1-[4-[(dimethylamino)methyl]phenyl]sulfonyl-4-phenoxypyrrolidin-3-ol
CID 154866673

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol (CID 46995521) is (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol is CN(Cc1cnccn1)[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol?
The InChIKey is VZWJDCLDZWWNBS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19(10-13-9-17-7-8-18-13)15-11-20(12-16(15)21)24(22,23)14-5-3-2-4-6-14/h2-9,15-16,21H,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol?
(3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol has a molecular weight of 348.43 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(benzenesulfonyl)-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-3-ol is sourced from PubChem (CID 46995521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).