N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide

C29H34F4N2O5S — CID 141423321

IUPACN-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCc1oc2cc(F)c(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H34F4N2O5S/c1-3-4-9-25-27(20-17-23(34-41(2,37)38)22(30)18-26(20)40-25)28(36)19-10-11-24(21(16-19)29(31,32)33)39-15-8-14-35-12-6-5-7-13-35/h10-11,16-18,34H,3-9,12-15H2,1-2H3
InChIKeyLYVGLLCBNLZOSC-UHFFFAOYSA-N
MW598.66 g/mol
LogP6.79
Rot. Bonds12

About N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide

N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 141423321) has the molecular formula C29H34F4N2O5S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
PubChem CID141423321
Molecular FormulaC29H34F4N2O5S
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC NameN-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCc1oc2cc(F)c(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C29H34F4N2O5S/c1-3-4-9-25-27(20-17-23(34-41(2,37)38)22(30)18-26(20)40-25)28(36)19-10-11-24(21(16-19)29(31,32)33)39-15-8-14-35-12-6-5-7-13-35/h10-11,16-18,34H,3-9,12-15H2,1-2H3
InChIKeyLYVGLLCBNLZOSC-UHFFFAOYSA-N
XLogP6.79
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 141449435
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 141423333
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
2-butyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 166366369
4-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-3-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 57393496
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-2,5-bis(trifluoromethyl)phenyl]methanone
CID 71768882
1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
CID 131729850
2-butyl-N-(2-methyl-4-pyrrolidin-1-ylbutan-2-yl)-1-benzofuran-3-carboxamide
CID 166366311
3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
CID 62993477
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide (CID 141423321) is N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide is CCCCc1oc2cc(F)c(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is LYVGLLCBNLZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N2O5S/c1-3-4-9-25-27(20-17-23(34-41(2,37)38)22(30)18-26(20)40-25)28(36)19-10-11-24(21(16-19)29(31,32)33)39-15-8-14-35-12-6-5-7-13-35/h10-11,16-18,34H,3-9,12-15H2,1-2H3.
What are the key properties of N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 598.66 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 141423321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).