5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C18H16ClF2N3O3S2 — CID 134586372

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1
InChIInChI=1S/C18H16ClF2N3O3S2/c1-10(12-5-11(27-2)3-4-14(12)20)23-16-7-15(21)17(6-13(16)19)29(25,26)24-18-8-28-9-22-18/h3-10,23-24H,1-2H3/t10-/m0/s1
InChIKeyYURAPCXMUFFHQV-JTQLQIEISA-N
MW459.93 g/mol
LogP5.06
Rot. Bonds7

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

5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134586372) has the molecular formula C18H16ClF2N3O3S2 and a molecular weight of 459.93 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134586372
Molecular FormulaC18H16ClF2N3O3S2
Molecular Weight459.93 g/mol
Exact Mass459.03
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1
InChIInChI=1S/C18H16ClF2N3O3S2/c1-10(12-5-11(27-2)3-4-14(12)20)23-16-7-15(21)17(6-13(16)19)29(25,26)24-18-8-28-9-22-18/h3-10,23-24H,1-2H3/t10-/m0/s1
InChIKeyYURAPCXMUFFHQV-JTQLQIEISA-N
XLogP5.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.06
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-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134586372) is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is COc1ccc(F)c([C@H](C)Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is YURAPCXMUFFHQV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClF2N3O3S2/c1-10(12-5-11(27-2)3-4-14(12)20)23-16-7-15(21)17(6-13(16)19)29(25,26)24-18-8-28-9-22-18/h3-10,23-24H,1-2H3/t10-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 459.93 g/mol, XLogP of 5.06, 7 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-(2-fluoro-5-methoxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).