N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide

C23H27F2N3O3S — CID 89344177

IUPACN-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C23H27F2N3O3S/c1-2-12-32(29,30)27-16-8-6-15(7-9-16)23-22(26)19-11-10-18(31-14-21(24)25)13-20(19)28(23)17-4-3-5-17/h6-11,13,17,21,27H,2-5,12,14,26H2,1H3
InChIKeyTWCQVLAULDHUJP-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.41
Rot. Bonds9

About N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 89344177) has the molecular formula C23H27F2N3O3S and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
PubChem CID89344177
Molecular FormulaC23H27F2N3O3S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC NameN-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C23H27F2N3O3S/c1-2-12-32(29,30)27-16-8-6-15(7-9-16)23-22(26)19-11-10-18(31-14-21(24)25)13-20(19)28(23)17-4-3-5-17/h6-11,13,17,21,27H,2-5,12,14,26H2,1H3
InChIKeyTWCQVLAULDHUJP-UHFFFAOYSA-N
XLogP5.41
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide (CID 89344177) is N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1.
What is the InChIKey of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
The InChIKey is TWCQVLAULDHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3S/c1-2-12-32(29,30)27-16-8-6-15(7-9-16)23-22(26)19-11-10-18(31-14-21(24)25)13-20(19)28(23)17-4-3-5-17/h6-11,13,17,21,27H,2-5,12,14,26H2,1H3.
What are the key properties of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 463.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 89344177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).