(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene

C22H25ClF2N2O5S2 — CID 46890806

IUPAC(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCN(C)S(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H25ClF2N2O5S2/c1-27(2)34(30,31)26-12-14-4-3-11-22(33(28,29)16-7-5-15(23)6-8-16)17(14)13-32-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,3-4,11-13H2,1-2H3/t14-,17-,22-/m0/s1
InChIKeySVKUMMDWMMDRGF-JKXTWKSPSA-N
MW535.03 g/mol
LogP3.49
Rot. Bonds6

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

(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 46890806) has the molecular formula C22H25ClF2N2O5S2 and a molecular weight of 535.03 g/mol. Its IUPAC name is (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID46890806
Molecular FormulaC22H25ClF2N2O5S2
Molecular Weight535.03 g/mol
Exact Mass534.09
IUPAC Name(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESCN(C)S(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H25ClF2N2O5S2/c1-27(2)34(30,31)26-12-14-4-3-11-22(33(28,29)16-7-5-15(23)6-8-16)17(14)13-32-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,3-4,11-13H2,1-2H3/t14-,17-,22-/m0/s1
InChIKeySVKUMMDWMMDRGF-JKXTWKSPSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.03
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene 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
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
(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
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
N-((6aR,8R,10aS)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-8-yl)cyclopropanesulfonamide
CID 46884914

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 46890806) is (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is CN(C)S(=O)(=O)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 (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is SVKUMMDWMMDRGF-JKXTWKSPSA-N. The full InChI is InChI=1S/C22H25ClF2N2O5S2/c1-27(2)34(30,31)26-12-14-4-3-11-22(33(28,29)16-7-5-15(23)6-8-16)17(14)13-32-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,3-4,11-13H2,1-2H3/t14-,17-,22-/m0/s1.
What are the key properties of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 535.03 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 46890806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).