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

C22H21F2N3O3S — CID 58694534

IUPACN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C22H21F2N3O3S/c1-2-31(28,29)26-16-7-5-15(6-8-16)21-19(12-25)18-10-9-17(30-22(23)24)11-20(18)27(21)13-14-3-4-14/h5-11,14,22,26H,2-4,13H2,1H3
InChIKeyIAWCUJQETKRRMJ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.95
Rot. Bonds8

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

N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide (PubChem CID 58694534) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide
PubChem CID58694534
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC NameN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C22H21F2N3O3S/c1-2-31(28,29)26-16-7-5-15(6-8-16)21-19(12-25)18-10-9-17(30-22(23)24)11-20(18)27(21)13-14-3-4-14/h5-11,14,22,26H,2-4,13H2,1H3
InChIKeyIAWCUJQETKRRMJ-UHFFFAOYSA-N
XLogP4.95
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.95
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-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide (CID 58694534) is N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1.
What is the InChIKey of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is IAWCUJQETKRRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-2-31(28,29)26-16-7-5-15(6-8-16)21-19(12-25)18-10-9-17(30-22(23)24)11-20(18)27(21)13-14-3-4-14/h5-11,14,22,26H,2-4,13H2,1H3.
What are the key properties of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide?
N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 445.49 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 58694534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).