N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide

C23H24ClF2NO6S2 — CID 58950077

About N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide

N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide (PubChem CID 58950077) has the molecular formula C23H24ClF2NO6S2 and a molecular weight of 548.03 g/mol. Its IUPAC name is N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
• PubChem CID: 58950077
• Molecular Formula: C23H24ClF2NO6S2
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.07
• IUPAC Name: N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
• SMILES: O=S(=O)(NC[C@@H]1[C@H](O)CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CC1
• InChI: InChI=1S/C23H24ClF2NO6S2/c24-13-1-3-14(4-2-13)34(29,30)23-10-9-20(28)16(11-27-35(31,32)15-5-6-15)17(23)12-33-22-19(26)8-7-18(25)21(22)23/h1-4,7-8,15-17,20,27-28H,5-6,9-12H2/t16-,17-,20+,23-/m0/s1
• InChIKey: GKFYQBGFNGUYKR-GPZXFYDGSA-N
• XLogP: 3.15
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?

The IUPAC name of N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide (CID 58950077) is N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?

The canonical SMILES for N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide is O=S(=O)(NC[C@@H]1[C@H](O)CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CC1.

What is the InChIKey of N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?

The InChIKey is GKFYQBGFNGUYKR-GPZXFYDGSA-N. The full InChI is InChI=1S/C23H24ClF2NO6S2/c24-13-1-3-14(4-2-13)34(29,30)23-10-9-20(28)16(11-27-35(31,32)15-5-6-15)17(23)12-33-22-19(26)8-7-18(25)21(22)23/h1-4,7-8,15-17,20,27-28H,5-6,9-12H2/t16-,17-,20+,23-/m0/s1.

What are the key properties of N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?

N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide has a molecular weight of 548.03 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-hydroxy-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 58950077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).