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

C23H23F2N3O3S — CID 59430592

IUPACN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C23H23F2N3O3S/c1-14(2)32(29,30)27-17-7-5-16(6-8-17)22-20(12-26)19-10-9-18(31-23(24)25)11-21(19)28(22)13-15-3-4-15/h5-11,14-15,23,27H,3-4,13H2,1-2H3
InChIKeyOCCOWFYJAAMNOG-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.34
Rot. Bonds8

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

N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide (PubChem CID 59430592) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide
PubChem CID59430592
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC NameN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2CC2CC2)cc1
InChIInChI=1S/C23H23F2N3O3S/c1-14(2)32(29,30)27-17-7-5-16(6-8-17)22-20(12-26)19-10-9-18(31-23(24)25)11-21(19)28(22)13-15-3-4-15/h5-11,14-15,23,27H,3-4,13H2,1-2H3
InChIKeyOCCOWFYJAAMNOG-UHFFFAOYSA-N
XLogP5.34
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.34
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]propane-2-sulfonamide?
The IUPAC name of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide (CID 59430592) is N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide is CC(C)S(=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]propane-2-sulfonamide?
The InChIKey is OCCOWFYJAAMNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-14(2)32(29,30)27-17-7-5-16(6-8-17)22-20(12-26)19-10-9-18(31-23(24)25)11-21(19)28(22)13-15-3-4-15/h5-11,14-15,23,27H,3-4,13H2,1-2H3.
What are the key properties of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide?
N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]propane-2-sulfonamide has a molecular weight of 459.52 g/mol, XLogP of 5.34, 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]propane-2-sulfonamide is sourced from PubChem (CID 59430592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).