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

C23H24ClF2NO5S2 — CID 46890871

IUPACN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CC1
InChIInChI=1S/C23H24ClF2NO5S2/c24-15-3-5-16(6-4-15)33(28,29)23-11-1-2-14(12-27-34(30,31)17-7-8-17)18(23)13-32-22-20(26)10-9-19(25)21(22)23/h3-6,9-10,14,17-18,27H,1-2,7-8,11-13H2/t14-,18-,23-/m0/s1
InChIKeyDAQBYNZJGGEHCO-IGMHASDESA-N
MW532.03 g/mol
LogP4.18
Rot. Bonds6

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

N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide (PubChem CID 46890871) has the molecular formula C23H24ClF2NO5S2 and a molecular weight of 532.03 g/mol. Its IUPAC name is N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
PubChem CID46890871
Molecular FormulaC23H24ClF2NO5S2
Molecular Weight532.03 g/mol
Exact Mass531.08
IUPAC NameN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CC1
InChIInChI=1S/C23H24ClF2NO5S2/c24-15-3-5-16(6-4-15)33(28,29)23-11-1-2-14(12-27-34(30,31)17-7-8-17)18(23)13-32-22-20(26)10-9-19(25)21(22)23/h3-6,9-10,14,17-18,27H,1-2,7-8,11-13H2/t14-,18-,23-/m0/s1
InChIKeyDAQBYNZJGGEHCO-IGMHASDESA-N
XLogP4.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.03
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide (CID 46890871) is N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide is O=S(=O)(NC[C@@H]1CCC[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,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?
The InChIKey is DAQBYNZJGGEHCO-IGMHASDESA-N. The full InChI is InChI=1S/C23H24ClF2NO5S2/c24-15-3-5-16(6-4-15)33(28,29)23-11-1-2-14(12-27-34(30,31)17-7-8-17)18(23)13-32-22-20(26)10-9-19(25)21(22)23/h3-6,9-10,14,17-18,27H,1-2,7-8,11-13H2/t14-,18-,23-/m0/s1.
What are the key properties of N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide?
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide has a molecular weight of 532.03 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 46890871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).