N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide

C22H21F2N3O3S — CID 25051493

IUPACN-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide
SMILESCC(C)n1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C22H21F2N3O3S/c1-13(2)27-20-11-16(30-22(23)24)7-10-18(20)19(12-25)21(27)14-3-5-15(6-4-14)26-31(28,29)17-8-9-17/h3-7,10-11,13,17,22,26H,8-9H2,1-2H3
InChIKeyXGDLVGUOXCVHEY-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.27
Rot. Bonds7

About N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide

N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide (PubChem CID 25051493) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide
PubChem CID25051493
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC NameN-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide
SMILESCC(C)n1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(C#N)c2ccc(OC(F)F)cc21
InChIInChI=1S/C22H21F2N3O3S/c1-13(2)27-20-11-16(30-22(23)24)7-10-18(20)19(12-25)21(27)14-3-5-15(6-4-14)26-31(28,29)17-8-9-17/h3-7,10-11,13,17,22,26H,8-9H2,1-2H3
InChIKeyXGDLVGUOXCVHEY-UHFFFAOYSA-N
XLogP5.27
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide (CID 25051493) is N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide is CC(C)n1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)c(C#N)c2ccc(OC(F)F)cc21.
What is the InChIKey of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is XGDLVGUOXCVHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13(2)27-20-11-16(30-22(23)24)7-10-18(20)19(12-25)21(27)14-3-5-15(6-4-14)26-31(28,29)17-8-9-17/h3-7,10-11,13,17,22,26H,8-9H2,1-2H3.
What are the key properties of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide?
N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 445.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 25051493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).