N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]propane-2-sulfonamide

C23H26ClF2NO5S2 — CID 46890872

IUPACN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H26ClF2NO5S2/c1-14(2)34(30,31)27-12-15-4-3-11-23(33(28,29)17-7-5-16(24)6-8-17)18(15)13-32-22-20(26)10-9-19(25)21(22)23/h5-10,14-15,18,27H,3-4,11-13H2,1-2H3/t15-,18-,23-/m0/s1
InChIKeyLVZKXHTVJRJTFP-WIRVKHDMSA-N
MW534.05 g/mol
LogP4.42
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]propane-2-sulfonamide

N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]propane-2-sulfonamide (PubChem CID 46890872) has the molecular formula C23H26ClF2NO5S2 and a molecular weight of 534.05 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]propane-2-sulfonamide.

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]propane-2-sulfonamide
PubChem CID46890872
Molecular FormulaC23H26ClF2NO5S2
Molecular Weight534.05 g/mol
Exact Mass533.09
IUPAC NameN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H26ClF2NO5S2/c1-14(2)34(30,31)27-12-15-4-3-11-23(33(28,29)17-7-5-16(24)6-8-17)18(15)13-32-22-20(26)10-9-19(25)21(22)23/h5-10,14-15,18,27H,3-4,11-13H2,1-2H3/t15-,18-,23-/m0/s1
InChIKeyLVZKXHTVJRJTFP-WIRVKHDMSA-N
XLogP4.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.05
LogP ≤ 54.42
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]propane-2-sulfonamide 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]propane-2-sulfonamide?
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]propane-2-sulfonamide (CID 46890872) is N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]propane-2-sulfonamide.
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]propane-2-sulfonamide?
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]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
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]propane-2-sulfonamide?
The InChIKey is LVZKXHTVJRJTFP-WIRVKHDMSA-N. The full InChI is InChI=1S/C23H26ClF2NO5S2/c1-14(2)34(30,31)27-12-15-4-3-11-23(33(28,29)17-7-5-16(24)6-8-17)18(15)13-32-22-20(26)10-9-19(25)21(22)23/h5-10,14-15,18,27H,3-4,11-13H2,1-2H3/t15-,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]propane-2-sulfonamide?
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]propane-2-sulfonamide has a molecular weight of 534.05 g/mol, XLogP of 4.42, 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]propane-2-sulfonamide is sourced from PubChem (CID 46890872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).