4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide

C20H17F2N3O3S — CID 71682059

IUPAC4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(S(N)(=O)=O)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12
InChIInChI=1S/C20H17F2N3O3S/c21-20(22)28-14-5-8-16-17(10-23)19(25(18(16)9-14)11-12-1-2-12)13-3-6-15(7-4-13)29(24,26)27/h3-9,12,20H,1-2,11H2,(H2,24,26,27)
InChIKeyWOEAZVGLSOPFBY-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.84
Rot. Bonds6

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

4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide (PubChem CID 71682059) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide
PubChem CID71682059
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(S(N)(=O)=O)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12
InChIInChI=1S/C20H17F2N3O3S/c21-20(22)28-14-5-8-16-17(10-23)19(25(18(16)9-14)11-12-1-2-12)13-3-6-15(7-4-13)29(24,26)27/h3-9,12,20H,1-2,11H2,(H2,24,26,27)
InChIKeyWOEAZVGLSOPFBY-UHFFFAOYSA-N
XLogP3.84
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide (CID 71682059) is 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide is N#Cc1c(-c2ccc(S(N)(=O)=O)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12.
What is the InChIKey of 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide?
The InChIKey is WOEAZVGLSOPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-20(22)28-14-5-8-16-17(10-23)19(25(18(16)9-14)11-12-1-2-12)13-3-6-15(7-4-13)29(24,26)27/h3-9,12,20H,1-2,11H2,(H2,24,26,27).
What are the key properties of 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide?
4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide has a molecular weight of 417.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]benzenesulfonamide is sourced from PubChem (CID 71682059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).