(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

C20H20FN3O3S — CID 55942833

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20FN3O3S/c1-23(13-14-8-10-15(21)11-9-14)20(25)17-6-4-12-24(17)19-16-5-2-3-7-18(16)28(26,27)22-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1
InChIKeyRYUKUSDUBSFUGZ-KRWDZBQOSA-N
MW401.46 g/mol
LogP2.40
Rot. Bonds3

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 55942833) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID55942833
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H20FN3O3S/c1-23(13-14-8-10-15(21)11-9-14)20(25)17-6-4-12-24(17)19-16-5-2-3-7-18(16)28(26,27)22-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1
InChIKeyRYUKUSDUBSFUGZ-KRWDZBQOSA-N
XLogP2.40
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide (CID 55942833) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is RYUKUSDUBSFUGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-23(13-14-8-10-15(21)11-9-14)20(25)17-6-4-12-24(17)19-16-5-2-3-7-18(16)28(26,27)22-19/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).