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

C17H14ClF2N3O3S2 — CID 134585175

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(O)ccc1F
InChIInChI=1S/C17H14ClF2N3O3S2/c1-9(11-4-10(24)2-3-13(11)19)22-15-6-14(20)16(5-12(15)18)28(25,26)23-17-7-27-8-21-17/h2-9,22-24H,1H3/t9-/m0/s1
InChIKeySUFLABZCIMQDEZ-VIFPVBQESA-N
MW445.90 g/mol
LogP4.75
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585175) has the molecular formula C17H14ClF2N3O3S2 and a molecular weight of 445.90 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585175
Molecular FormulaC17H14ClF2N3O3S2
Molecular Weight445.90 g/mol
Exact Mass445.01
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(O)ccc1F
InChIInChI=1S/C17H14ClF2N3O3S2/c1-9(11-4-10(24)2-3-13(11)19)22-15-6-14(20)16(5-12(15)18)28(25,26)23-17-7-27-8-21-17/h2-9,22-24H,1H3/t9-/m0/s1
InChIKeySUFLABZCIMQDEZ-VIFPVBQESA-N
XLogP4.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.75
H-Bond Donors ≤ 53
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-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585175) is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)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-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(O)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is SUFLABZCIMQDEZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClF2N3O3S2/c1-9(11-4-10(24)2-3-13(11)19)22-15-6-14(20)16(5-12(15)18)28(25,26)23-17-7-27-8-21-17/h2-9,22-24H,1H3/t9-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-(2-fluoro-5-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 445.90 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 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-hydroxyphenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).