2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline

C21H17ClFN3O2S2 — CID 159288983

IUPAC2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl)c1cccc2ccncc12
InChIInChI=1S/C21H17ClFN3O2S2/c1-13(15-4-2-3-14-5-6-24-11-16(14)15)26-19-10-18(23)20(9-17(19)22)30(27,28)12-21-25-7-8-29-21/h2-11,13,26H,12H2,1H3/t13-/m0/s1
InChIKeyKZWGWIKXMKQFKR-ZDUSSCGKSA-N
MW461.97 g/mol
LogP5.63
Rot. Bonds6

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

2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline (PubChem CID 159288983) has the molecular formula C21H17ClFN3O2S2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
PubChem CID159288983
Molecular FormulaC21H17ClFN3O2S2
Molecular Weight461.97 g/mol
Exact Mass461.04
IUPAC Name2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl)c1cccc2ccncc12
InChIInChI=1S/C21H17ClFN3O2S2/c1-13(15-4-2-3-14-5-6-24-11-16(14)15)26-19-10-18(23)20(9-17(19)22)30(27,28)12-21-25-7-8-29-21/h2-11,13,26H,12H2,1H3/t13-/m0/s1
InChIKeyKZWGWIKXMKQFKR-ZDUSSCGKSA-N
XLogP5.63
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The IUPAC name of 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline (CID 159288983) is 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline is C[C@H](Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl)c1cccc2ccncc12.
What is the InChIKey of 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
The InChIKey is KZWGWIKXMKQFKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S2/c1-13(15-4-2-3-14-5-6-24-11-16(14)15)26-19-10-18(23)20(9-17(19)22)30(27,28)12-21-25-7-8-29-21/h2-11,13,26H,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline?
2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline has a molecular weight of 461.97 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 159288983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).