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

C20H21ClF2N2O5S2 — CID 46890869

IUPAC(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESNS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C20H21ClF2N2O5S2/c21-13-3-5-14(6-4-13)31(26,27)20-9-1-2-12(10-25-32(24,28)29)15(20)11-30-19-17(23)8-7-16(22)18(19)20/h3-8,12,15,25H,1-2,9-11H2,(H2,24,28,29)/t12-,15-,20-/m0/s1
InChIKeyNQEIZZNREHNFPA-LCMPSIMXSA-N
MW506.98 g/mol
LogP2.89
Rot. Bonds5

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

(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (PubChem CID 46890869) has the molecular formula C20H21ClF2N2O5S2 and a molecular weight of 506.98 g/mol. Its IUPAC name is (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
PubChem CID46890869
Molecular FormulaC20H21ClF2N2O5S2
Molecular Weight506.98 g/mol
Exact Mass506.05
IUPAC Name(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
SMILESNS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C20H21ClF2N2O5S2/c21-13-3-5-14(6-4-13)31(26,27)20-9-1-2-12(10-25-32(24,28)29)15(20)11-30-19-17(23)8-7-16(22)18(19)20/h3-8,12,15,25H,1-2,9-11H2,(H2,24,28,29)/t12-,15-,20-/m0/s1
InChIKeyNQEIZZNREHNFPA-LCMPSIMXSA-N
XLogP2.89
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-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
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
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-7-[(dimethylsulfamoylamino)methyl]-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 46890806
(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
N-(((6ar,7r,10as)-10a-(4-chlorophenylsulfonyl)-1,4-difluoro-6a,7,8,9,10,10a-hexahydro-6h-benzo[c]chromen-7-yl)-methyl)cyclopropanesulfonamide
CID 46890871
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
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 46890988

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The IUPAC name of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene (CID 46890869) is (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The canonical SMILES for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is NS(=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-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
The InChIKey is NQEIZZNREHNFPA-LCMPSIMXSA-N. The full InChI is InChI=1S/C20H21ClF2N2O5S2/c21-13-3-5-14(6-4-13)31(26,27)20-9-1-2-12(10-25-32(24,28)29)15(20)11-30-19-17(23)8-7-16(22)18(19)20/h3-8,12,15,25H,1-2,9-11H2,(H2,24,28,29)/t12-,15-,20-/m0/s1.
What are the key properties of (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene?
(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene has a molecular weight of 506.98 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-7-[(sulfamoylamino)methyl]-6,6a,7,8,9,10-hexahydrobenzo[c]chromene is sourced from PubChem (CID 46890869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).