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

C17H15ClFN3O2S2 — CID 134585391

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClFN3O2S2/c1-11(12-5-3-2-4-6-12)21-15-8-14(19)16(7-13(15)18)26(23,24)22-17-9-25-10-20-17/h2-11,21-22H,1H3/t11-/m0/s1
InChIKeyJIEBHKJKDRMVCK-NSHDSACASA-N
MW411.91 g/mol
LogP4.91
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585391) has the molecular formula C17H15ClFN3O2S2 and a molecular weight of 411.91 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585391
Molecular FormulaC17H15ClFN3O2S2
Molecular Weight411.91 g/mol
Exact Mass411.03
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClFN3O2S2/c1-11(12-5-3-2-4-6-12)21-15-8-14(19)16(7-13(15)18)26(23,24)22-17-9-25-10-20-17/h2-11,21-22H,1H3/t11-/m0/s1
InChIKeyJIEBHKJKDRMVCK-NSHDSACASA-N
XLogP4.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.91
H-Bond Donors ≤ 52
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]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585391) is 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1ccccc1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is JIEBHKJKDRMVCK-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClFN3O2S2/c1-11(12-5-3-2-4-6-12)21-15-8-14(19)16(7-13(15)18)26(23,24)22-17-9-25-10-20-17/h2-11,21-22H,1H3/t11-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 411.91 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 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]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).