N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C17H17N5O3S2 — CID 131938419

IUPACN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C1CC[C@@H](CN(Cc2ccncc2)S(=O)(=O)c2cccc3nsnc23)N1
InChIInChI=1S/C17H17N5O3S2/c23-16-5-4-13(19-16)11-22(10-12-6-8-18-9-7-12)27(24,25)15-3-1-2-14-17(15)21-26-20-14/h1-3,6-9,13H,4-5,10-11H2,(H,19,23)/t13-/m0/s1
InChIKeySVKSOHUKMVWFAB-ZDUSSCGKSA-N
MW403.49 g/mol
LogP1.56
Rot. Bonds6

About N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 131938419) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID131938419
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC NameN-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C1CC[C@@H](CN(Cc2ccncc2)S(=O)(=O)c2cccc3nsnc23)N1
InChIInChI=1S/C17H17N5O3S2/c23-16-5-4-13(19-16)11-22(10-12-6-8-18-9-7-12)27(24,25)15-3-1-2-14-17(15)21-26-20-14/h1-3,6-9,13H,4-5,10-11H2,(H,19,23)/t13-/m0/s1
InChIKeySVKSOHUKMVWFAB-ZDUSSCGKSA-N
XLogP1.56
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 131938419) is N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=C1CC[C@@H](CN(Cc2ccncc2)S(=O)(=O)c2cccc3nsnc23)N1.
What is the InChIKey of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is SVKSOHUKMVWFAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c23-16-5-4-13(19-16)11-22(10-12-6-8-18-9-7-12)27(24,25)15-3-1-2-14-17(15)21-26-20-14/h1-3,6-9,13H,4-5,10-11H2,(H,19,23)/t13-/m0/s1.
What are the key properties of N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 403.49 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 131938419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).