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

C22H22ClF2NO5S — CID 58950085

IUPACN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C22H22ClF2NO5S/c1-30-12-19(27)26-15-8-9-22(32(28,29)16-4-2-14(23)3-5-16)13(10-15)11-31-21-18(25)7-6-17(24)20(21)22/h2-7,13,15H,8-12H2,1H3,(H,26,27)/t13-,15-,22+/m1/s1
InChIKeySFEGRSJWFONHQH-QCPUYCGNSA-N
MW485.94 g/mol
LogP3.61
Rot. Bonds5

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

N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide (PubChem CID 58950085) has the molecular formula C22H22ClF2NO5S and a molecular weight of 485.94 g/mol. Its IUPAC name is N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide
PubChem CID58950085
Molecular FormulaC22H22ClF2NO5S
Molecular Weight485.94 g/mol
Exact Mass485.09
IUPAC NameN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1
InChIInChI=1S/C22H22ClF2NO5S/c1-30-12-19(27)26-15-8-9-22(32(28,29)16-4-2-14(23)3-5-16)13(10-15)11-31-21-18(25)7-6-17(24)20(21)22/h2-7,13,15H,8-12H2,1H3,(H,26,27)/t13-,15-,22+/m1/s1
InChIKeySFEGRSJWFONHQH-QCPUYCGNSA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
[10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl] acetate
CID 67006175
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 58950328
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine
CID 70914157
(6aR,8R,10aS)-1,4-difluoro-8-methoxy-10a-(4-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 163462179
N-[[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl]cyclopropanesulfonamide
CID 58950289
(8R,10aS)-8-(benzenesulfonylmethyl)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 58950306
[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methanol;[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]methyl 4-methylbenzenesulfonate
CID 159465807
2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]ethanol
CID 58950048
(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(hydroxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol;(6aR,7R,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-(methoxymethyl)-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
CID 159787199
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(hydroxymethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 58950160
(8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-8-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-ol
CID 143513899

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide?
The IUPAC name of N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide (CID 58950085) is N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1.
What is the InChIKey of N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide?
The InChIKey is SFEGRSJWFONHQH-QCPUYCGNSA-N. The full InChI is InChI=1S/C22H22ClF2NO5S/c1-30-12-19(27)26-15-8-9-22(32(28,29)16-4-2-14(23)3-5-16)13(10-15)11-31-21-18(25)7-6-17(24)20(21)22/h2-7,13,15H,8-12H2,1H3,(H,26,27)/t13-,15-,22+/m1/s1.
What are the key properties of N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide?
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide has a molecular weight of 485.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-2-methoxyacetamide is sourced from PubChem (CID 58950085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).