6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

C21H20ClN3O3S2 — CID 11950082

IUPAC6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H20ClN3O3S2/c22-16-3-1-14-10-20(29-19(14)11-16)30(27,28)24-18-6-8-25(21(18)26)17-4-2-15-12-23-7-5-13(15)9-17/h1-4,9-11,18,23-24H,5-8,12H2/t18-/m0/s1
InChIKeyOEDTUXSHNBZDFI-SFHVURJKSA-N
MW462.00 g/mol
LogP3.28
Rot. Bonds4

About 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 11950082) has the molecular formula C21H20ClN3O3S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID11950082
Molecular FormulaC21H20ClN3O3S2
Molecular Weight462.00 g/mol
Exact Mass461.06
IUPAC Name6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H20ClN3O3S2/c22-16-3-1-14-10-20(29-19(14)11-16)30(27,28)24-18-6-8-25(21(18)26)17-4-2-15-12-23-7-5-13(15)9-17/h1-4,9-11,18,23-24H,5-8,12H2/t18-/m0/s1
InChIKeyOEDTUXSHNBZDFI-SFHVURJKSA-N
XLogP3.28
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide with MolForge

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Related Compounds

6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 11950604
6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride
CID 69241877
6-chloro-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)propyl]phenyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 58689340
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69014690
6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11950801
formic acid;N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide
CID 68942632
3-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]-1H-indole-6-sulfonamide;hydrochloride
CID 69244872
2-(5-chlorothiophen-2-yl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide
CID 69242929
N-[4-[(3S)-3-[(6-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]-N-propan-2-ylformamide
CID 87981640
6-chloro-N-[1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 54398462
N-[(3S)-1-[(2-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 54005912
6-chloro-N-[2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581390

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 11950082) is 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1c1ccc2c(c1)CCNC2.
What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is OEDTUXSHNBZDFI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O3S2/c22-16-3-1-14-10-20(29-19(14)11-16)30(27,28)24-18-6-8-25(21(18)26)17-4-2-15-12-23-7-5-13(15)9-17/h1-4,9-11,18,23-24H,5-8,12H2/t18-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 462.00 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11950082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).