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

C22H22ClF2NO5S2 — CID 46884914

IUPACN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]cyclopropanesulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIInChI=1S/C22H22ClF2NO5S2/c23-14-1-3-16(4-2-14)32(27,28)22-10-9-15(26-33(29,30)17-5-6-17)11-13(22)12-31-21-19(25)8-7-18(24)20(21)22/h1-4,7-8,13,15,17,26H,5-6,9-12H2/t13-,15-,22+/m1/s1
InChIKeyVAAPJDSRZCMKSZ-QCPUYCGNSA-N
MW518.00 g/mol
LogP3.93
Rot. Bonds5

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

N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]cyclopropanesulfonamide (PubChem CID 46884914) has the molecular formula C22H22ClF2NO5S2 and a molecular weight of 518.00 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]cyclopropanesulfonamide.

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]cyclopropanesulfonamide
PubChem CID46884914
Molecular FormulaC22H22ClF2NO5S2
Molecular Weight518.00 g/mol
Exact Mass517.06
IUPAC NameN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]cyclopropanesulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIInChI=1S/C22H22ClF2NO5S2/c23-14-1-3-16(4-2-14)32(27,28)22-10-9-15(26-33(29,30)17-5-6-17)11-13(22)12-31-21-19(25)8-7-18(24)20(21)22/h1-4,7-8,13,15,17,26H,5-6,9-12H2/t13-,15-,22+/m1/s1
InChIKeyVAAPJDSRZCMKSZ-QCPUYCGNSA-N
XLogP3.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 53.93
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]cyclopropanesulfonamide with MolForge

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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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide (CID 46884914) is N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]cyclopropanesulfonamide.
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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide is O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1.
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]cyclopropanesulfonamide?
The InChIKey is VAAPJDSRZCMKSZ-QCPUYCGNSA-N. The full InChI is InChI=1S/C22H22ClF2NO5S2/c23-14-1-3-16(4-2-14)32(27,28)22-10-9-15(26-33(29,30)17-5-6-17)11-13(22)12-31-21-19(25)8-7-18(24)20(21)22/h1-4,7-8,13,15,17,26H,5-6,9-12H2/t13-,15-,22+/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]cyclopropanesulfonamide?
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]cyclopropanesulfonamide has a molecular weight of 518.00 g/mol, XLogP of 3.93, 5 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]cyclopropanesulfonamide is sourced from PubChem (CID 46884914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).