6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide

C20H24N4O2S2 — CID 8008460

IUPAC6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCC[C@@H]2c2nc3ccccc3s2)nc1
InChIInChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)15-11-12-19(21-14-15)24-13-7-9-17(24)20-22-16-8-5-6-10-18(16)27-20/h5-6,8,10-12,14,17H,3-4,7,9,13H2,1-2H3/t17-/m1/s1
InChIKeyNKLKBZZHADJDHS-QGZVFWFLSA-N
MW416.57 g/mol
LogP4.06
Rot. Bonds6

About 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide

6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide (PubChem CID 8008460) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
PubChem CID8008460
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCC[C@@H]2c2nc3ccccc3s2)nc1
InChIInChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)15-11-12-19(21-14-15)24-13-7-9-17(24)20-22-16-8-5-6-10-18(16)27-20/h5-6,8,10-12,14,17H,3-4,7,9,13H2,1-2H3/t17-/m1/s1
InChIKeyNKLKBZZHADJDHS-QGZVFWFLSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 26665047
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 26713373
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 41169559
6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 24606904
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-diethylpyridine-3-sulfonamide
CID 8568025
2-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 3825006
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide (CID 8008460) is 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCC[C@@H]2c2nc3ccccc3s2)nc1.
What is the InChIKey of 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is NKLKBZZHADJDHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)15-11-12-19(21-14-15)24-13-7-9-17(24)20-22-16-8-5-6-10-18(16)27-20/h5-6,8,10-12,14,17H,3-4,7,9,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide?
6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 416.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 8008460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).