N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine

C24H21ClF2N2O3S — CID 70914157

IUPACN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](Nc3ccccn3)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C24H21ClF2N2O3S/c25-16-4-6-18(7-5-16)33(30,31)24-11-10-17(29-21-3-1-2-12-28-21)13-15(24)14-32-23-20(27)9-8-19(26)22(23)24/h1-9,12,15,17H,10-11,13-14H2,(H,28,29)/t15-,17-,24+/m1/s1
InChIKeyBXSVPKXXRHCSNP-NZEOALSQSA-N
MW490.96 g/mol
LogP5.36
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]pyridin-2-amine

N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine (PubChem CID 70914157) has the molecular formula C24H21ClF2N2O3S and a molecular weight of 490.96 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]pyridin-2-amine.

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]pyridin-2-amine
PubChem CID70914157
Molecular FormulaC24H21ClF2N2O3S
Molecular Weight490.96 g/mol
Exact Mass490.09
IUPAC NameN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](Nc3ccccn3)C[C@@H]1COc1c(F)ccc(F)c12
InChIInChI=1S/C24H21ClF2N2O3S/c25-16-4-6-18(7-5-16)33(30,31)24-11-10-17(29-21-3-1-2-12-28-21)13-15(24)14-32-23-20(27)9-8-19(26)22(23)24/h1-9,12,15,17H,10-11,13-14H2,(H,28,29)/t15-,17-,24+/m1/s1
InChIKeyBXSVPKXXRHCSNP-NZEOALSQSA-N
XLogP5.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.36
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]pyridin-2-amine 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]pyridin-2-amine?
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]pyridin-2-amine (CID 70914157) is N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine.
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]pyridin-2-amine?
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]pyridin-2-amine is O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](Nc3ccccn3)C[C@@H]1COc1c(F)ccc(F)c12.
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]pyridin-2-amine?
The InChIKey is BXSVPKXXRHCSNP-NZEOALSQSA-N. The full InChI is InChI=1S/C24H21ClF2N2O3S/c25-16-4-6-18(7-5-16)33(30,31)24-11-10-17(29-21-3-1-2-12-28-21)13-15(24)14-32-23-20(27)9-8-19(26)22(23)24/h1-9,12,15,17H,10-11,13-14H2,(H,28,29)/t15-,17-,24+/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]pyridin-2-amine?
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridin-2-amine has a molecular weight of 490.96 g/mol, XLogP of 5.36, 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]pyridin-2-amine is sourced from PubChem (CID 70914157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).