5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C27H33FN4O3S2 — CID 118109004

About 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 118109004) has the molecular formula C27H33FN4O3S2 and a molecular weight of 544.72 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 118109004
• Molecular Formula: C27H33FN4O3S2
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.20
• IUPAC Name: 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CCc1cc(S(=O)(=O)Nc2nccs2)c(F)cc1NC[C@@]12CCCN1C[C@H](Cc1ccc(OC)cc1)C2
• InChI: InChI=1S/C27H33FN4O3S2/c1-3-21-14-25(37(33,34)31-26-29-10-12-36-26)23(28)15-24(21)30-18-27-9-4-11-32(27)17-20(16-27)13-19-5-7-22(35-2)8-6-19/h5-8,10,12,14-15,20,30H,3-4,9,11,13,16-18H2,1-2H3,(H,29,31)/t20-,27+/m1/s1
• InChIKey: OKMXBVIPHABWGI-HRFSGMKKSA-N
• XLogP: 5.16
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 118109004) is 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCc1cc(S(=O)(=O)Nc2nccs2)c(F)cc1NC[C@@]12CCCN1C[C@H](Cc1ccc(OC)cc1)C2.

What is the InChIKey of 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is OKMXBVIPHABWGI-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H33FN4O3S2/c1-3-21-14-25(37(33,34)31-26-29-10-12-36-26)23(28)15-24(21)30-18-27-9-4-11-32(27)17-20(16-27)13-19-5-7-22(35-2)8-6-19/h5-8,10,12,14-15,20,30H,3-4,9,11,13,16-18H2,1-2H3,(H,29,31)/t20-,27+/m1/s1.

What are the key properties of 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 544.72 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-fluoro-4-[[(2R,8S)-2-[(4-methoxyphenyl)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 118109004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).