N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide

C27H36N2O5S — CID 10255437

IUPACN-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCNCCCOc1ccc(C(=O)c2c(CCCC)oc3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C27H36N2O5S/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2/h10-15,19,28-29H,4-9,16-18H2,1-3H3
InChIKeyIJVZZGIAELTWBB-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.54
Rot. Bonds15

About N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide

N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 10255437) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
PubChem CID10255437
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC NameN-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCNCCCOc1ccc(C(=O)c2c(CCCC)oc3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C27H36N2O5S/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2/h10-15,19,28-29H,4-9,16-18H2,1-3H3
InChIKeyIJVZZGIAELTWBB-UHFFFAOYSA-N
XLogP5.54
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dronedarone
CID 208898
Dronedarone Hydrochloride
CID 219025
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
N-[2-butyl-3-{4-[(3-amino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide
CID 10095002
Phenol-dronedarone
CID 70653166
Dronedarone metabolite H25b
CID 71495101
Dronedarone metabolite H19b
CID 123819008
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-isopropylbenzenesulfonamide
CID 1333793
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]acetamide
CID 53472544
US10023592, Example 380
CID 118021535
(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone
CID 10209258

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide (CID 10255437) is N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide is CCCCNCCCOc1ccc(C(=O)c2c(CCCC)oc3ccc(NS(C)(=O)=O)cc23)cc1.
What is the InChIKey of N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is IJVZZGIAELTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2/h10-15,19,28-29H,4-9,16-18H2,1-3H3.
What are the key properties of N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 500.66 g/mol, XLogP of 5.54, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 10255437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).