2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C28H24ClFN4O2S — CID 66722953

IUPAC2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCS(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1c1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O2S/c1-37(36)13-12-32-28(35)19-6-10-23-18(14-19)5-11-24-26(23)33-34(22-9-4-20(16-31)25(29)15-22)27(24)17-2-7-21(30)8-3-17/h2-4,6-10,14-15,24,27H,5,11-13H2,1H3,(H,32,35)
InChIKeyXBWJTVZCSHSETJ-UHFFFAOYSA-N
MW535.04 g/mol
LogP4.99
Rot. Bonds6

About 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 66722953) has the molecular formula C28H24ClFN4O2S and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
PubChem CID66722953
Molecular FormulaC28H24ClFN4O2S
Molecular Weight535.04 g/mol
Exact Mass534.13
IUPAC Name2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCS(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1c1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O2S/c1-37(36)13-12-32-28(35)19-6-10-23-18(14-19)5-11-24-26(23)33-34(22-9-4-20(16-31)25(29)15-22)27(24)17-2-7-21(30)8-3-17/h2-4,6-10,14-15,24,27H,5,11-13H2,1H3,(H,32,35)
InChIKeyXBWJTVZCSHSETJ-UHFFFAOYSA-N
XLogP4.99
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 66722953) is 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is CS(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1c1ccc(F)cc1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The InChIKey is XBWJTVZCSHSETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O2S/c1-37(36)13-12-32-28(35)19-6-10-23-18(14-19)5-11-24-26(23)33-34(22-9-4-20(16-31)25(29)15-22)27(24)17-2-7-21(30)8-3-17/h2-4,6-10,14-15,24,27H,5,11-13H2,1H3,(H,32,35).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 66722953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).