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

C21H21F2N3O3S — CID 58694104

IUPACN-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)cc1
InChIInChI=1S/C21H21F2N3O3S/c1-4-30(27,28)25-15-7-5-14(6-8-15)20-18(12-24)17-10-9-16(29-21(22)23)11-19(17)26(20)13(2)3/h5-11,13,21,25H,4H2,1-3H3
InChIKeyFJJNWCNUVZYRNT-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.12
Rot. Bonds7

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

N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide (PubChem CID 58694104) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide
PubChem CID58694104
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameN-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)cc1
InChIInChI=1S/C21H21F2N3O3S/c1-4-30(27,28)25-15-7-5-14(6-8-15)20-18(12-24)17-10-9-16(29-21(22)23)11-19(17)26(20)13(2)3/h5-11,13,21,25H,4H2,1-3H3
InChIKeyFJJNWCNUVZYRNT-UHFFFAOYSA-N
XLogP5.12
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.12
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]ethanesulfonamide?
The IUPAC name of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide (CID 58694104) is N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)cc1.
What is the InChIKey of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is FJJNWCNUVZYRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-4-30(27,28)25-15-7-5-14(6-8-15)20-18(12-24)17-10-9-16(29-21(22)23)11-19(17)26(20)13(2)3/h5-11,13,21,25H,4H2,1-3H3.
What are the key properties of N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide?
N-[4-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 433.48 g/mol, XLogP of 5.12, 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]ethanesulfonamide is sourced from PubChem (CID 58694104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).