N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide

C23H17F2N3O2S2 — CID 69464227

IUPACN-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H17F2N3O2S2/c1-32(29,30)27-19-6-7-20-21(11-19)28(13-15-8-17(24)10-18(25)9-15)14-23(20)31-22-5-3-2-4-16(22)12-26/h2-11,14,27H,13H2,1H3
InChIKeyQMBNSKLODHTPJQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.36
Rot. Bonds6

About N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide

N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide (PubChem CID 69464227) has the molecular formula C23H17F2N3O2S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
PubChem CID69464227
Molecular FormulaC23H17F2N3O2S2
Molecular Weight469.54 g/mol
Exact Mass469.07
IUPAC NameN-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C23H17F2N3O2S2/c1-32(29,30)27-19-6-7-20-21(11-19)28(13-15-8-17(24)10-18(25)9-15)14-23(20)31-22-5-3-2-4-16(22)12-26/h2-11,14,27H,13H2,1H3
InChIKeyQMBNSKLODHTPJQ-UHFFFAOYSA-N
XLogP5.36
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide?
The IUPAC name of N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide (CID 69464227) is N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(Sc3ccccc3C#N)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide?
The InChIKey is QMBNSKLODHTPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S2/c1-32(29,30)27-19-6-7-20-21(11-19)28(13-15-8-17(24)10-18(25)9-15)14-23(20)31-22-5-3-2-4-16(22)12-26/h2-11,14,27H,13H2,1H3.
What are the key properties of N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide?
N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide has a molecular weight of 469.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide is sourced from PubChem (CID 69464227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).