5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H14ClFN2O2S3 — CID 134585751

IUPAC5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Sc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C17H14ClFN2O2S3/c1-11(12-5-3-2-4-6-12)25-15-10-14(19)16(9-13(15)18)26(22,23)21-17-20-7-8-24-17/h2-11H,1H3,(H,20,21)/t11-/m0/s1
InChIKeyMYEFVJNXEOOGBQ-NSHDSACASA-N
MW428.96 g/mol
LogP5.59
Rot. Bonds6

About 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585751) has the molecular formula C17H14ClFN2O2S3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134585751
Molecular FormulaC17H14ClFN2O2S3
Molecular Weight428.96 g/mol
Exact Mass427.99
IUPAC Name5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Sc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C17H14ClFN2O2S3/c1-11(12-5-3-2-4-6-12)25-15-10-14(19)16(9-13(15)18)26(22,23)21-17-20-7-8-24-17/h2-11H,1H3,(H,20,21)/t11-/m0/s1
InChIKeyMYEFVJNXEOOGBQ-NSHDSACASA-N
XLogP5.59
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585751) is 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](Sc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is MYEFVJNXEOOGBQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H14ClFN2O2S3/c1-11(12-5-3-2-4-6-12)25-15-10-14(19)16(9-13(15)18)26(22,23)21-17-20-7-8-24-17/h2-11H,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 428.96 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1S)-1-phenylethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).