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

C24H21ClF2N2O5S2 — CID 46884915

IUPACN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridine-2-sulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)c1ccccn1
InChIInChI=1S/C24H21ClF2N2O5S2/c25-16-4-6-18(7-5-16)35(30,31)24-11-10-17(29-36(32,33)21-3-1-2-12-28-21)13-15(24)14-34-23-20(27)9-8-19(26)22(23)24/h1-9,12,15,17,29H,10-11,13-14H2/t15-,17-,24+/m1/s1
InChIKeyFPAIGMFJUGRFIX-NZEOALSQSA-N
MW555.02 g/mol
LogP4.22
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]pyridine-2-sulfonamide

N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridine-2-sulfonamide (PubChem CID 46884915) has the molecular formula C24H21ClF2N2O5S2 and a molecular weight of 555.02 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]pyridine-2-sulfonamide.

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]pyridine-2-sulfonamide
PubChem CID46884915
Molecular FormulaC24H21ClF2N2O5S2
Molecular Weight555.02 g/mol
Exact Mass554.05
IUPAC NameN-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridine-2-sulfonamide
SMILESO=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)c1ccccn1
InChIInChI=1S/C24H21ClF2N2O5S2/c25-16-4-6-18(7-5-16)35(30,31)24-11-10-17(29-36(32,33)21-3-1-2-12-28-21)13-15(24)14-34-23-20(27)9-8-19(26)22(23)24/h1-9,12,15,17,29H,10-11,13-14H2/t15-,17-,24+/m1/s1
InChIKeyFPAIGMFJUGRFIX-NZEOALSQSA-N
XLogP4.22
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.02
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridine-2-sulfonamide 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]pyridine-2-sulfonamide?
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]pyridine-2-sulfonamide (CID 46884915) is N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridine-2-sulfonamide.
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]pyridine-2-sulfonamide?
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]pyridine-2-sulfonamide is O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)c1ccccn1.
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]pyridine-2-sulfonamide?
The InChIKey is FPAIGMFJUGRFIX-NZEOALSQSA-N. The full InChI is InChI=1S/C24H21ClF2N2O5S2/c25-16-4-6-18(7-5-16)35(30,31)24-11-10-17(29-36(32,33)21-3-1-2-12-28-21)13-15(24)14-34-23-20(27)9-8-19(26)22(23)24/h1-9,12,15,17,29H,10-11,13-14H2/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]pyridine-2-sulfonamide?
N-[(6aR,8R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]pyridine-2-sulfonamide has a molecular weight of 555.02 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyridine-2-sulfonamide is sourced from PubChem (CID 46884915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).