5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H16ClFN4O2S2 — CID 134585171

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccc2ccncc12
InChIInChI=1S/C20H16ClFN4O2S2/c1-12(14-4-2-3-13-5-6-23-11-15(13)14)25-18-10-17(22)19(9-16(18)21)30(27,28)26-20-24-7-8-29-20/h2-12,25H,1H3,(H,24,26)/t12-/m0/s1
InChIKeyQSXMFTGHIFKHOD-LBPRGKRZSA-N
MW462.96 g/mol
LogP5.46
Rot. Bonds6

About 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585171) has the molecular formula C20H16ClFN4O2S2 and a molecular weight of 462.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134585171
Molecular FormulaC20H16ClFN4O2S2
Molecular Weight462.96 g/mol
Exact Mass462.04
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccc2ccncc12
InChIInChI=1S/C20H16ClFN4O2S2/c1-12(14-4-2-3-13-5-6-23-11-15(13)14)25-18-10-17(22)19(9-16(18)21)30(27,28)26-20-24-7-8-29-20/h2-12,25H,1H3,(H,24,26)/t12-/m0/s1
InChIKeyQSXMFTGHIFKHOD-LBPRGKRZSA-N
XLogP5.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585171) is 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccc2ccncc12.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is QSXMFTGHIFKHOD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S2/c1-12(14-4-2-3-13-5-6-23-11-15(13)14)25-18-10-17(22)19(9-16(18)21)30(27,28)26-20-24-7-8-29-20/h2-12,25H,1H3,(H,24,26)/t12-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 462.96 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).