N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide

C28H32F6N2O2S — CID 166911114

IUPACN-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide
SMILESCC(C)(C)Cc1cn(CCNS(=O)(=O)C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc12
InChIInChI=1S/C28H32F6N2O2S/c1-26(2,3)16-19-17-36(13-12-35-39(37,38)21-6-4-5-7-21)25-11-8-18(14-23(19)25)22-10-9-20(27(29,30)31)15-24(22)28(32,33)34/h8-11,14-15,17,21,35H,4-7,12-13,16H2,1-3H3
InChIKeyITCQJZSKPUOFMS-UHFFFAOYSA-N
MW574.63 g/mol
LogP7.80
Rot. Bonds7

About N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide

N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide (PubChem CID 166911114) has the molecular formula C28H32F6N2O2S and a molecular weight of 574.63 g/mol. Its IUPAC name is N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide
PubChem CID166911114
Molecular FormulaC28H32F6N2O2S
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC NameN-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide
SMILESCC(C)(C)Cc1cn(CCNS(=O)(=O)C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc12
InChIInChI=1S/C28H32F6N2O2S/c1-26(2,3)16-19-17-36(13-12-35-39(37,38)21-6-4-5-7-21)25-11-8-18(14-23(19)25)22-10-9-20(27(29,30)31)15-24(22)28(32,33)34/h8-11,14-15,17,21,35H,4-7,12-13,16H2,1-3H3
InChIKeyITCQJZSKPUOFMS-UHFFFAOYSA-N
XLogP7.80
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide?
The IUPAC name of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide (CID 166911114) is N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide?
The canonical SMILES for N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide is CC(C)(C)Cc1cn(CCNS(=O)(=O)C2CCCC2)c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc12.
What is the InChIKey of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide?
The InChIKey is ITCQJZSKPUOFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N2O2S/c1-26(2,3)16-19-17-36(13-12-35-39(37,38)21-6-4-5-7-21)25-11-8-18(14-23(19)25)22-10-9-20(27(29,30)31)15-24(22)28(32,33)34/h8-11,14-15,17,21,35H,4-7,12-13,16H2,1-3H3.
What are the key properties of N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide?
N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide has a molecular weight of 574.63 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2,4-bis(trifluoromethyl)phenyl]-3-(2,2-dimethylpropyl)indol-1-yl]ethyl]cyclopentanesulfonamide is sourced from PubChem (CID 166911114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).