6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C24H24ClN3O3S — CID 11950801

IUPAC6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCC1NCCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIInChI=1S/C24H24ClN3O3S/c1-15-22-7-5-20(13-18(22)8-10-26-15)28-11-9-23(24(28)29)27-32(30,31)21-6-3-16-12-19(25)4-2-17(16)14-21/h2-7,12-15,23,26-27H,8-11H2,1H3/t15?,23-/m0/s1
InChIKeyJCQJLXVXQGJAOI-GMTBNIFVSA-N
MW469.99 g/mol
LogP3.78
Rot. Bonds4

About 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 11950801) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID11950801
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCC1NCCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21
InChIInChI=1S/C24H24ClN3O3S/c1-15-22-7-5-20(13-18(22)8-10-26-15)28-11-9-23(24(28)29)27-32(30,31)21-6-3-16-12-19(25)4-2-17(16)14-21/h2-7,12-15,23,26-27H,8-11H2,1H3/t15?,23-/m0/s1
InChIKeyJCQJLXVXQGJAOI-GMTBNIFVSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 11950801) is 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is CC1NCCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21.
What is the InChIKey of 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is JCQJLXVXQGJAOI-GMTBNIFVSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-15-22-7-5-20(13-18(22)8-10-26-15)28-11-9-23(24(28)29)27-32(30,31)21-6-3-16-12-19(25)4-2-17(16)14-21/h2-7,12-15,23,26-27H,8-11H2,1H3/t15?,23-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 469.99 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 11950801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).