6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one

C21H21N3O4S — CID 56502420

IUPAC6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C21H21N3O4S/c25-20(23-11-10-16(13-23)22-15-4-2-1-3-5-15)14-6-9-18-19(12-14)29(27,28)24(21(18)26)17-7-8-17/h1-6,9,12,16-17,22H,7-8,10-11,13H2
InChIKeyYUWKZHMYBDDOMI-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.32
Rot. Bonds4

About 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one

6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 56502420) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID56502420
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C21H21N3O4S/c25-20(23-11-10-16(13-23)22-15-4-2-1-3-5-15)14-6-9-18-19(12-14)29(27,28)24(21(18)26)17-7-8-17/h1-6,9,12,16-17,22H,7-8,10-11,13H2
InChIKeyYUWKZHMYBDDOMI-UHFFFAOYSA-N
XLogP2.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Related Compounds

(3S)-1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125148210
ethyl 1-(2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 55823990
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524885
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256
2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55852443
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
CID 56502676
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55851724
2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 71685823

Frequently Asked Questions

What is the IUPAC name of 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 56502420) is 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one is O=C(c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O)N1CCC(Nc2ccccc2)C1.
What is the InChIKey of 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YUWKZHMYBDDOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-20(23-11-10-16(13-23)22-15-4-2-1-3-5-15)14-6-9-18-19(12-14)29(27,28)24(21(18)26)17-7-8-17/h1-6,9,12,16-17,22H,7-8,10-11,13H2.
What are the key properties of 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one?
6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 411.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 56502420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).