1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea

C23H25ClF2N2O4S — CID 58950178

IUPAC1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H25ClF2N2O4S/c1-2-27-22(29)28-12-14-4-3-11-23(33(30,31)16-7-5-15(24)6-8-16)17(14)13-32-21-19(26)10-9-18(25)20(21)23/h5-10,14,17H,2-4,11-13H2,1H3,(H2,27,28,29)/t14-,17-,23-/m0/s1
InChIKeyJEZTUMZZVWLUHH-GJYADEQXSA-N
MW498.98 g/mol
LogP4.42
Rot. Bonds5

About 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea

1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea (PubChem CID 58950178) has the molecular formula C23H25ClF2N2O4S and a molecular weight of 498.98 g/mol. Its IUPAC name is 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea
PubChem CID58950178
Molecular FormulaC23H25ClF2N2O4S
Molecular Weight498.98 g/mol
Exact Mass498.12
IUPAC Name1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C23H25ClF2N2O4S/c1-2-27-22(29)28-12-14-4-3-11-23(33(30,31)16-7-5-15(24)6-8-16)17(14)13-32-21-19(26)10-9-18(25)20(21)23/h5-10,14,17H,2-4,11-13H2,1H3,(H2,27,28,29)/t14-,17-,23-/m0/s1
InChIKeyJEZTUMZZVWLUHH-GJYADEQXSA-N
XLogP4.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea (CID 58950178) is 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea is CCNC(=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 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea?
The InChIKey is JEZTUMZZVWLUHH-GJYADEQXSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4S/c1-2-27-22(29)28-12-14-4-3-11-23(33(30,31)16-7-5-15(24)6-8-16)17(14)13-32-21-19(26)10-9-18(25)20(21)23/h5-10,14,17H,2-4,11-13H2,1H3,(H2,27,28,29)/t14-,17-,23-/m0/s1.
What are the key properties of 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea?
1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea has a molecular weight of 498.98 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6aR,7R,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-7-yl]methyl]-3-ethylurea is sourced from PubChem (CID 58950178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).