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

C23H26ClF2NO3S — CID 70907408

IUPAC(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
SMILESCC(C)CN[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C23H26ClF2NO3S/c1-14(2)12-27-17-9-10-23(31(28,29)18-5-3-16(24)4-6-18)15(11-17)13-30-22-20(26)8-7-19(25)21(22)23/h3-8,14-15,17,27H,9-13H2,1-2H3/t15-,17-,23+/m1/s1
InChIKeyAJLAGFBWVVLSBM-YAEBDLLGSA-N
MW469.98 g/mol
LogP5.09
Rot. Bonds5

About (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine

(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine (PubChem CID 70907408) has the molecular formula C23H26ClF2NO3S and a molecular weight of 469.98 g/mol. Its IUPAC name is (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine.

Molecular Properties

Compound Name(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
PubChem CID70907408
Molecular FormulaC23H26ClF2NO3S
Molecular Weight469.98 g/mol
Exact Mass469.13
IUPAC Name(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine
SMILESCC(C)CN[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C23H26ClF2NO3S/c1-14(2)12-27-17-9-10-23(31(28,29)18-5-3-16(24)4-6-18)15(11-17)13-30-22-20(26)8-7-19(25)21(22)23/h3-8,14-15,17,27H,9-13H2,1-2H3/t15-,17-,23+/m1/s1
InChIKeyAJLAGFBWVVLSBM-YAEBDLLGSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine?
The IUPAC name of (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine (CID 70907408) is (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine.
What is the SMILES notation for (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine?
The canonical SMILES for (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine is CC(C)CN[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine?
The InChIKey is AJLAGFBWVVLSBM-YAEBDLLGSA-N. The full InChI is InChI=1S/C23H26ClF2NO3S/c1-14(2)12-27-17-9-10-23(31(28,29)18-5-3-16(24)4-6-18)15(11-17)13-30-22-20(26)8-7-19(25)21(22)23/h3-8,14-15,17,27H,9-13H2,1-2H3/t15-,17-,23+/m1/s1.
What are the key properties of (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine?
(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine has a molecular weight of 469.98 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-N-(2-methylpropyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-amine is sourced from PubChem (CID 70907408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).