4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

C17H23N7O5S2 — CID 159810828

IUPAC4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCCCC2=O)c1C1=NCN=N1
InChIInChI=1S/C17H23N7O5S2/c18-30(26,27)16-13(31(28,29)23-11-6-7-19-9-11)5-4-12(15(16)17-20-10-21-22-17)24-8-2-1-3-14(24)25/h4-5,11,19,23H,1-3,6-10H2,(H2,18,26,27)/t11-/m1/s1
InChIKeyNKZPJIHVTKHCPL-LLVKDONJSA-N
MW469.55 g/mol
LogP-0.34
Rot. Bonds6

About 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide

4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 159810828) has the molecular formula C17H23N7O5S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
PubChem CID159810828
Molecular FormulaC17H23N7O5S2
Molecular Weight469.55 g/mol
Exact Mass469.12
IUPAC Name4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCCCC2=O)c1C1=NCN=N1
InChIInChI=1S/C17H23N7O5S2/c18-30(26,27)16-13(31(28,29)23-11-6-7-19-9-11)5-4-12(15(16)17-20-10-21-22-17)24-8-2-1-3-14(24)25/h4-5,11,19,23H,1-3,6-10H2,(H2,18,26,27)/t11-/m1/s1
InChIKeyNKZPJIHVTKHCPL-LLVKDONJSA-N
XLogP-0.34
TPSA175.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-amino-1-methylbenzimidazol-4-yl)-1-N-[(3S)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159969053
4-imidazo[1,2-a]pyridin-8-yl-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159547538
4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155338609
8-[4-[[(3R)-pyrrolidin-3-yl]sulfamoyl]-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 155338611
4-[3-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
N-pyrrolidin-3-yl-2-pyrrolidin-1-ylsulfonylbenzenesulfonamide;hydrochloride
CID 120707575
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 159946543

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide (CID 159810828) is 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(N2CCCCC2=O)c1C1=NCN=N1.
What is the InChIKey of 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is NKZPJIHVTKHCPL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N7O5S2/c18-30(26,27)16-13(31(28,29)23-11-6-7-19-9-11)5-4-12(15(16)17-20-10-21-22-17)24-8-2-1-3-14(24)25/h4-5,11,19,23H,1-3,6-10H2,(H2,18,26,27)/t11-/m1/s1.
What are the key properties of 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide?
4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 469.55 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopiperidin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 159810828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).