2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide

C15H18ClFN4O2S2 — CID 133431283

IUPAC2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide
SMILESCN1CCC(CNc2ncc(S(N)(=O)=O)s2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H18ClFN4O2S2/c1-21-5-4-10(14(21)9-2-3-11(16)12(17)6-9)7-19-15-20-8-13(24-15)25(18,22)23/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyAWUVMCNRZFZUSA-UHFFFAOYSA-N
MW404.92 g/mol
LogP2.69
Rot. Bonds5

About 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide

2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide (PubChem CID 133431283) has the molecular formula C15H18ClFN4O2S2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide
PubChem CID133431283
Molecular FormulaC15H18ClFN4O2S2
Molecular Weight404.92 g/mol
Exact Mass404.05
IUPAC Name2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide
SMILESCN1CCC(CNc2ncc(S(N)(=O)=O)s2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H18ClFN4O2S2/c1-21-5-4-10(14(21)9-2-3-11(16)12(17)6-9)7-19-15-20-8-13(24-15)25(18,22)23/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,19,20)(H2,18,22,23)
InChIKeyAWUVMCNRZFZUSA-UHFFFAOYSA-N
XLogP2.69
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide (CID 133431283) is 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide is CN1CCC(CNc2ncc(S(N)(=O)=O)s2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide?
The InChIKey is AWUVMCNRZFZUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2S2/c1-21-5-4-10(14(21)9-2-3-11(16)12(17)6-9)7-19-15-20-8-13(24-15)25(18,22)23/h2-3,6,8,10,14H,4-5,7H2,1H3,(H,19,20)(H2,18,22,23).
What are the key properties of 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide?
2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide has a molecular weight of 404.92 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 133431283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).