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

C26H24BrClFN3O3S2 — CID 134598619

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

4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134598619) has the molecular formula C26H24BrClFN3O3S2 and a molecular weight of 624.99 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134598619
• Molecular Formula: C26H24BrClFN3O3S2
• Molecular Weight: 624.99 g/mol
• Exact Mass: 623.01
• IUPAC Name: 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@@H](C)c3cccc(Br)c3)cc2F)c(C)c1
• InChI: InChI=1S/C26H24BrClFN3O3S2/c1-16-11-21(35-3)8-7-19(16)15-32(26-30-9-10-36-26)37(33,34)25-13-22(28)24(14-23(25)29)31-17(2)18-5-4-6-20(27)12-18/h4-14,17,31H,15H2,1-3H3/t17-/m0/s1
• InChIKey: JGIPPKNBMBLBTL-KRWDZBQOSA-N
• XLogP: 7.58
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134598619) is 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(N[C@@H](C)c3cccc(Br)c3)cc2F)c(C)c1.

What is the InChIKey of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is JGIPPKNBMBLBTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24BrClFN3O3S2/c1-16-11-21(35-3)8-7-19(16)15-32(26-30-9-10-36-26)37(33,34)25-13-22(28)24(14-23(25)29)31-17(2)18-5-4-6-20(27)12-18/h4-14,17,31H,15H2,1-3H3/t17-/m0/s1.

What are the key properties of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 624.99 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5-chloro-2-fluoro-N-[(4-methoxy-2-methylphenyl)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134598619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).