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

C23H28N2O5S — CID 10095002

IUPACN-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-4-6-21-22(19-15-17(25-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-24/h7-12,15,25H,3-6,13-14,24H2,1-2H3
InChIKeyTVLGVJVGVCTVFI-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.11
Rot. Bonds11

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

N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 10095002) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide
PubChem CID10095002
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-4-6-21-22(19-15-17(25-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-24/h7-12,15,25H,3-6,13-14,24H2,1-2H3
InChIKeyTVLGVJVGVCTVFI-UHFFFAOYSA-N
XLogP4.11
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide (CID 10095002) is N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN)cc1.
What is the InChIKey of N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is TVLGVJVGVCTVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-4-6-21-22(19-15-17(25-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-24/h7-12,15,25H,3-6,13-14,24H2,1-2H3.
What are the key properties of N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide?
N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 444.55 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 10095002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).