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

C20H17ClF5NO5S2 — CID 46866390

IUPACN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIInChI=1S/C20H17ClF5NO5S2/c21-12-1-3-14(4-2-12)33(28,29)19-8-7-13(27-34(30,31)20(24,25)26)9-11(19)10-32-18-16(23)6-5-15(22)17(18)19/h1-6,11,13,27H,7-10H2/t11-,13-,19+/m1/s1
InChIKeyUCUHPRBZQBMMNA-MVBJNABHSA-N
MW545.94 g/mol
LogP4.29
Rot. Bonds4

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

N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 46866390) has the molecular formula C20H17ClF5NO5S2 and a molecular weight of 545.94 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]-1,1,1-trifluoromethanesulfonamide.

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]-1,1,1-trifluoromethanesulfonamide
PubChem CID46866390
Molecular FormulaC20H17ClF5NO5S2
Molecular Weight545.94 g/mol
Exact Mass545.02
IUPAC NameN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIInChI=1S/C20H17ClF5NO5S2/c21-12-1-3-14(4-2-12)33(28,29)19-8-7-13(27-34(30,31)20(24,25)26)9-11(19)10-32-18-16(23)6-5-15(22)17(18)19/h1-6,11,13,27H,7-10H2/t11-,13-,19+/m1/s1
InChIKeyUCUHPRBZQBMMNA-MVBJNABHSA-N
XLogP4.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.94
LogP ≤ 54.29
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]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]methanesulfonamide
CID 46871757
N-[[(6aR,7R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46871758

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]-1,1,1-trifluoromethanesulfonamide?
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]-1,1,1-trifluoromethanesulfonamide (CID 46866390) is N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-1,1,1-trifluoromethanesulfonamide.
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]-1,1,1-trifluoromethanesulfonamide?
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]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F.
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]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is UCUHPRBZQBMMNA-MVBJNABHSA-N. The full InChI is InChI=1S/C20H17ClF5NO5S2/c21-12-1-3-14(4-2-12)33(28,29)19-8-7-13(27-34(30,31)20(24,25)26)9-11(19)10-32-18-16(23)6-5-15(22)17(18)19/h1-6,11,13,27H,7-10H2/t11-,13-,19+/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]-1,1,1-trifluoromethanesulfonamide?
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 545.94 g/mol, XLogP of 4.29, 4 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]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 46866390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).