6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

C21H19ClFN3O3S2 — CID 11950604

IUPAC6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1c1cc2c(cc1F)CNCC2
InChIInChI=1S/C21H19ClFN3O3S2/c22-15-2-1-13-9-20(30-19(13)10-15)31(28,29)25-17-4-6-26(21(17)27)18-8-12-3-5-24-11-14(12)7-16(18)23/h1-2,7-10,17,24-25H,3-6,11H2/t17-/m0/s1
InChIKeyFJTUPXXRRLNIGZ-KRWDZBQOSA-N
MW479.99 g/mol
LogP3.42
Rot. Bonds4

About 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 11950604) has the molecular formula C21H19ClFN3O3S2 and a molecular weight of 479.99 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID11950604
Molecular FormulaC21H19ClFN3O3S2
Molecular Weight479.99 g/mol
Exact Mass479.05
IUPAC Name6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1c1cc2c(cc1F)CNCC2
InChIInChI=1S/C21H19ClFN3O3S2/c22-15-2-1-13-9-20(30-19(13)10-15)31(28,29)25-17-4-6-26(21(17)27)18-8-12-3-5-24-11-14(12)7-16(18)23/h1-2,7-10,17,24-25H,3-6,11H2/t17-/m0/s1
InChIKeyFJTUPXXRRLNIGZ-KRWDZBQOSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 11950604) is 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1c1cc2c(cc1F)CNCC2.
What is the InChIKey of 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is FJTUPXXRRLNIGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S2/c22-15-2-1-13-9-20(30-19(13)10-15)31(28,29)25-17-4-6-26(21(17)27)18-8-12-3-5-24-11-14(12)7-16(18)23/h1-2,7-10,17,24-25H,3-6,11H2/t17-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide?
6-chloro-N-[(3S)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 479.99 g/mol, XLogP of 3.42, 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)-1-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11950604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).