1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C19H18FN3O3S2 — CID 24644596

IUPAC1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3F)sc2c1
InChIInChI=1S/C19H18FN3O3S2/c1-12-8-9-14-16(11-12)27-19(21-14)22-18(24)15-6-4-10-23(15)28(25,26)17-7-3-2-5-13(17)20/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,21,22,24)
InChIKeyMLWSDULZDMUEGF-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.54
Rot. Bonds4

About 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 24644596) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID24644596
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC Name1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3F)sc2c1
InChIInChI=1S/C19H18FN3O3S2/c1-12-8-9-14-16(11-12)27-19(21-14)22-18(24)15-6-4-10-23(15)28(25,26)17-7-3-2-5-13(17)20/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,21,22,24)
InChIKeyMLWSDULZDMUEGF-UHFFFAOYSA-N
XLogP3.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 25493284
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052612
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 134235943
1-(2-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26909695
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55769566
(2S)-1-(3-aminopropanoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 134235951
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
1-(5-bromothiophen-2-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 24627526
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
1-(2-fluorophenyl)sulfonyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 24644538

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 24644596) is 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is Cc1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3F)sc2c1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is MLWSDULZDMUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-12-8-9-14-16(11-12)27-19(21-14)22-18(24)15-6-4-10-23(15)28(25,26)17-7-3-2-5-13(17)20/h2-3,5,7-9,11,15H,4,6,10H2,1H3,(H,21,22,24).
What are the key properties of 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24644596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).