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

C22H22ClF2NO5S — CID 58950437

IUPAC[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C22H22ClF2NO5S/c1-26-21(27)31-11-13-8-9-22(32(28,29)16-4-2-15(23)3-5-16)14(10-13)12-30-20-18(25)7-6-17(24)19(20)22/h2-7,13-14H,8-12H2,1H3,(H,26,27)/t13-,14-,22+/m1/s1
InChIKeyWLKHCACHWGGDNA-SOHPYSCWSA-N
MW485.94 g/mol
LogP4.45
Rot. Bonds4

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

[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate (PubChem CID 58950437) has the molecular formula C22H22ClF2NO5S and a molecular weight of 485.94 g/mol. Its IUPAC name is [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
PubChem CID58950437
Molecular FormulaC22H22ClF2NO5S
Molecular Weight485.94 g/mol
Exact Mass485.09
IUPAC Name[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate
SMILESCNC(=O)OC[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C22H22ClF2NO5S/c1-26-21(27)31-11-13-8-9-22(32(28,29)16-4-2-15(23)3-5-16)14(10-13)12-30-20-18(25)7-6-17(24)19(20)22/h2-7,13-14H,8-12H2,1H3,(H,26,27)/t13-,14-,22+/m1/s1
InChIKeyWLKHCACHWGGDNA-SOHPYSCWSA-N
XLogP4.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate 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-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate?
The IUPAC name of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate (CID 58950437) is [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate.
What is the SMILES notation for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate?
The canonical SMILES for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate is CNC(=O)OC[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-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate?
The InChIKey is WLKHCACHWGGDNA-SOHPYSCWSA-N. The full InChI is InChI=1S/C22H22ClF2NO5S/c1-26-21(27)31-11-13-8-9-22(32(28,29)16-4-2-15(23)3-5-16)14(10-13)12-30-20-18(25)7-6-17(24)19(20)22/h2-7,13-14H,8-12H2,1H3,(H,26,27)/t13-,14-,22+/m1/s1.
What are the key properties of [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate?
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate has a molecular weight of 485.94 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl N-methylcarbamate is sourced from PubChem (CID 58950437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).