N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

C16H21N3O2S2 — CID 97384327

IUPACN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(Cc2cccs2)[C@H]1Cc1cccnc1
InChIInChI=1S/C16H21N3O2S2/c1-23(20,21)18-15-6-8-19(12-14-5-3-9-22-14)16(15)10-13-4-2-7-17-11-13/h2-5,7,9,11,15-16,18H,6,8,10,12H2,1H3/t15-,16+/m1/s1
InChIKeyCZRBUWVFGHQOOK-CVEARBPZSA-N
MW351.50 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 97384327) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID97384327
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC NameN-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(Cc2cccs2)[C@H]1Cc1cccnc1
InChIInChI=1S/C16H21N3O2S2/c1-23(20,21)18-15-6-8-19(12-14-5-3-9-22-14)16(15)10-13-4-2-7-17-11-13/h2-5,7,9,11,15-16,18H,6,8,10,12H2,1H3/t15-,16+/m1/s1
InChIKeyCZRBUWVFGHQOOK-CVEARBPZSA-N
XLogP1.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3R)-1-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 125259402
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
3-[[(2S,3R)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 97391882
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788487
(3aR,7aR)-5-(pyridin-3-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139446
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460628
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
N-[(2S,3R)-1-(cyclopropanecarbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97392150
N-[(2S,3R)-1-(furan-2-carbonyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97471100
1-[(2R,3R)-3-ethoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155848371
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378129

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide (CID 97384327) is N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCN(Cc2cccs2)[C@H]1Cc1cccnc1.
What is the InChIKey of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CZRBUWVFGHQOOK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-23(20,21)18-15-6-8-19(12-14-5-3-9-22-14)16(15)10-13-4-2-7-17-11-13/h2-5,7,9,11,15-16,18H,6,8,10,12H2,1H3/t15-,16+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 351.50 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97384327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).