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

C24H26ClF2NO5S2 — CID 46890870

IUPACN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CCC1
InChIInChI=1S/C24H26ClF2NO5S2/c25-16-6-8-17(9-7-16)34(29,30)24-12-2-3-15(13-28-35(31,32)18-4-1-5-18)19(24)14-33-23-21(27)11-10-20(26)22(23)24/h6-11,15,18-19,28H,1-5,12-14H2/t15-,19-,24-/m0/s1
InChIKeyQKOXDHSQUZIVKP-KFSOKAEPSA-N
MW546.06 g/mol
LogP4.57
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]cyclobutanesulfonamide

N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide (PubChem CID 46890870) has the molecular formula C24H26ClF2NO5S2 and a molecular weight of 546.06 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]cyclobutanesulfonamide.

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]cyclobutanesulfonamide
PubChem CID46890870
Molecular FormulaC24H26ClF2NO5S2
Molecular Weight546.06 g/mol
Exact Mass545.09
IUPAC NameN-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CCC1
InChIInChI=1S/C24H26ClF2NO5S2/c25-16-6-8-17(9-7-16)34(29,30)24-12-2-3-15(13-28-35(31,32)18-4-1-5-18)19(24)14-33-23-21(27)11-10-20(26)22(23)24/h6-11,15,18-19,28H,1-5,12-14H2/t15-,19-,24-/m0/s1
InChIKeyQKOXDHSQUZIVKP-KFSOKAEPSA-N
XLogP4.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.57
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]cyclobutanesulfonamide with MolForge

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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]cyclobutanesulfonamide?
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]cyclobutanesulfonamide (CID 46890870) is N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide.
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]cyclobutanesulfonamide?
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]cyclobutanesulfonamide is O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C1CCC1.
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]cyclobutanesulfonamide?
The InChIKey is QKOXDHSQUZIVKP-KFSOKAEPSA-N. The full InChI is InChI=1S/C24H26ClF2NO5S2/c25-16-6-8-17(9-7-16)34(29,30)24-12-2-3-15(13-28-35(31,32)18-4-1-5-18)19(24)14-33-23-21(27)11-10-20(26)22(23)24/h6-11,15,18-19,28H,1-5,12-14H2/t15-,19-,24-/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]cyclobutanesulfonamide?
N-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]cyclobutanesulfonamide has a molecular weight of 546.06 g/mol, XLogP of 4.57, 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]cyclobutanesulfonamide is sourced from PubChem (CID 46890870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).