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

C25H31F2N3O3S — CID 88923726

IUPACN-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C25H31F2N3O3S/c1-25(2,3)15-34(31,32)29-17-9-7-16(8-10-17)24-23(28)20-12-11-19(33-14-22(26)27)13-21(20)30(24)18-5-4-6-18/h7-13,18,22,29H,4-6,14-15,28H2,1-3H3
InChIKeyWCHIVSGNZDOZRP-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.05
Rot. Bonds8

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

N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide (PubChem CID 88923726) has the molecular formula C25H31F2N3O3S and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide
PubChem CID88923726
Molecular FormulaC25H31F2N3O3S
Molecular Weight491.60 g/mol
Exact Mass491.21
IUPAC NameN-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide
SMILESCC(C)(C)CS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(OCC(F)F)cc3n2C2CCC2)cc1
InChIInChI=1S/C25H31F2N3O3S/c1-25(2,3)15-34(31,32)29-17-9-7-16(8-10-17)24-23(28)20-12-11-19(33-14-22(26)27)13-21(20)30(24)18-5-4-6-18/h7-13,18,22,29H,4-6,14-15,28H2,1-3H3
InChIKeyWCHIVSGNZDOZRP-UHFFFAOYSA-N
XLogP6.05
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
CID 89344177
N-[4-(3-amino-1-cyclobutyl-5-ethoxyindol-2-yl)phenyl]propane-1-sulfonamide
CID 70844247
N-[4-[3-amino-1-cyclobutyl-6-(3-methylpyrazin-2-yl)oxyindol-2-yl]phenyl]propane-1-sulfonamide
CID 71177346
N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
CID 89004946
1-methoxypropan-2-yl N-[4-(3-amino-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70844556
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]carbamate
CID 70825981
1-cyclobutyl-6-(2,2-difluoroethoxy)-2-[4-[(2-hydroxy-4,4-dimethylpentyl)amino]phenyl]indole-3-carbonitrile
CID 143510959
N-[4-(3-amino-1-cyclobutyl-6-piperidin-1-ylindol-2-yl)phenyl]ethanesulfonamide
CID 70859443
propan-2-yl N-[4-[3-amino-6-(2-amino-2-oxoethoxy)-1-cyclobutylindol-2-yl]phenyl]carbamate
CID 70825527
[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
CID 70859026
6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutyl-2-[4-[[(1S)-1-cyclopropylethyl]sulfamoylamino]phenyl]indol-3-amine
CID 70825734
N-[4-[3-cyano-1-cyclobutyl-6-[(2S)-2,3-dihydroxypropoxy]indol-2-yl]phenyl]propane-1-sulfonamide
CID 59426319

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide?
The IUPAC name of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide (CID 88923726) is N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide is CC(C)(C)CS(=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]-2,2-dimethylpropane-1-sulfonamide?
The InChIKey is WCHIVSGNZDOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3S/c1-25(2,3)15-34(31,32)29-17-9-7-16(8-10-17)24-23(28)20-12-11-19(33-14-22(26)27)13-21(20)30(24)18-5-4-6-18/h7-13,18,22,29H,4-6,14-15,28H2,1-3H3.
What are the key properties of N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide?
N-[4-[3-amino-1-cyclobutyl-6-(2,2-difluoroethoxy)indol-2-yl]phenyl]-2,2-dimethylpropane-1-sulfonamide has a molecular weight of 491.60 g/mol, XLogP of 6.05, 8 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]-2,2-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 88923726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).