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

C22H21ClF5NO5S2 — CID 46890934

IUPACN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H21ClF5NO5S2/c23-14-3-5-15(6-4-14)36(32,33)21-9-1-2-13(10-29-35(30,31)12-22(26,27)28)16(21)11-34-20-18(25)8-7-17(24)19(20)21/h3-8,13,16,29H,1-2,9-12H2/t13-,16-,21-/m0/s1
InChIKeyXTUWPBJYLMIPRQ-PCMMCCAGSA-N
MW573.99 g/mol
LogP4.58
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]-2,2,2-trifluoroethanesulfonamide

N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 46890934) has the molecular formula C22H21ClF5NO5S2 and a molecular weight of 573.99 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]-2,2,2-trifluoroethanesulfonamide.

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]-2,2,2-trifluoroethanesulfonamide
PubChem CID46890934
Molecular FormulaC22H21ClF5NO5S2
Molecular Weight573.99 g/mol
Exact Mass573.05
IUPAC NameN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H21ClF5NO5S2/c23-14-3-5-15(6-4-14)36(32,33)21-9-1-2-13(10-29-35(30,31)12-22(26,27)28)16(21)11-34-20-18(25)8-7-17(24)19(20)21/h3-8,13,16,29H,1-2,9-12H2/t13-,16-,21-/m0/s1
InChIKeyXTUWPBJYLMIPRQ-PCMMCCAGSA-N
XLogP4.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.99
LogP ≤ 54.58
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]-2,2,2-trifluoroethanesulfonamide with MolForge

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Related Compounds

N-(((6ar,7r,10as)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-7-yl)-methyl)ethanesulfonamide
CID 16654966
(1R,2S,4R,7R,10S)-12,15-difluoro-4-methyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46869193
N-[2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethyl]propan-2-amine
CID 66554962
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]ethanamine
CID 66563037
(2R)-2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonylmethyl]pyrrolidine
CID 66563478
(2S)-2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonylmethyl]pyrrolidine
CID 66563571
2-[2-[(4S,4aS,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-4-yl]ethylsulfonyl]-N-ethylethanamine
CID 89931025
(1R,2S,7R,10S)-12,15-difluoro-4-propyl-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5lambda6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5,5-dioxide
CID 46890140
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 46890806
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 46890869
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
N-((6aR,8R,10aS)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl)-1,1,1-trifluoromethanesulfonamide
CID 46866390

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]-2,2,2-trifluoroethanesulfonamide?
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]-2,2,2-trifluoroethanesulfonamide (CID 46890934) is N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide.
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]-2,2,2-trifluoroethanesulfonamide?
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]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)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]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is XTUWPBJYLMIPRQ-PCMMCCAGSA-N. The full InChI is InChI=1S/C22H21ClF5NO5S2/c23-14-3-5-15(6-4-14)36(32,33)21-9-1-2-13(10-29-35(30,31)12-22(26,27)28)16(21)11-34-20-18(25)8-7-17(24)19(20)21/h3-8,13,16,29H,1-2,9-12H2/t13-,16-,21-/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]-2,2,2-trifluoroethanesulfonamide?
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 573.99 g/mol, XLogP of 4.58, 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]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 46890934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).