(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C17H17N5O4S2 — CID 110197026

IUPAC(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H17N5O4S2/c1-18-17(23)14-8-12(26-11-4-3-7-19-9-11)10-22(14)28(24,25)15-6-2-5-13-16(15)21-27-20-13/h2-7,9,12,14H,8,10H2,1H3,(H,18,23)/t12-,14+/m0/s1
InChIKeyAIAJRNMJSDARAI-GXTWGEPZSA-N
MW419.49 g/mol
LogP1.04
Rot. Bonds5

About (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110197026) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110197026
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H17N5O4S2/c1-18-17(23)14-8-12(26-11-4-3-7-19-9-11)10-22(14)28(24,25)15-6-2-5-13-16(15)21-27-20-13/h2-7,9,12,14H,8,10H2,1H3,(H,18,23)/t12-,14+/m0/s1
InChIKeyAIAJRNMJSDARAI-GXTWGEPZSA-N
XLogP1.04
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110197026) is (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide is CNC(=O)[C@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is AIAJRNMJSDARAI-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-18-17(23)14-8-12(26-11-4-3-7-19-9-11)10-22(14)28(24,25)15-6-2-5-13-16(15)21-27-20-13/h2-7,9,12,14H,8,10H2,1H3,(H,18,23)/t12-,14+/m0/s1.
What are the key properties of (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110197026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).