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

C27H36N2O5S — CID 22004703

IUPACN-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCNCCCOC1=CC=C(C=C1)C(=O)C2=C(OC3=C2C=C(C=C3)NS(=O)(=O)C)C(C)CC
InChIInChI=1S/C27H36N2O5S/c1-5-7-15-28-16-8-17-33-22-12-9-20(10-13-22)26(30)25-23-18-21(29-35(4,31)32)11-14-24(23)34-27(25)19(3)6-2/h9-14,18-19,28-29H,5-8,15-17H2,1-4H3
InChIKeyXJODRVZNRVXTSL-UHFFFAOYSA-N
MW500.70 g/mol
LogP5.30
Rot. Bonds14

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

N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 22004703) has the molecular formula C27H36N2O5S and a molecular weight of 500.70 g/mol. Its IUPAC name is N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
PubChem CID22004703
Molecular FormulaC27H36N2O5S
Molecular Weight500.70 g/mol
Exact Mass500.23
IUPAC NameN-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCNCCCOC1=CC=C(C=C1)C(=O)C2=C(OC3=C2C=C(C=C3)NS(=O)(=O)C)C(C)CC
InChIInChI=1S/C27H36N2O5S/c1-5-7-15-28-16-8-17-33-22-12-9-20(10-13-22)26(30)25-23-18-21(29-35(4,31)32)11-14-24(23)34-27(25)19(3)6-2/h9-14,18-19,28-29H,5-8,15-17H2,1-4H3
InChIKeyXJODRVZNRVXTSL-UHFFFAOYSA-N
XLogP5.30
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity747

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide (CID 22004703) is N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide is CCCCNCCCOC1=CC=C(C=C1)C(=O)C2=C(OC3=C2C=C(C=C3)NS(=O)(=O)C)C(C)CC.
What is the InChIKey of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is XJODRVZNRVXTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-5-7-15-28-16-8-17-33-22-12-9-20(10-13-22)26(30)25-23-18-21(29-35(4,31)32)11-14-24(23)34-27(25)19(3)6-2/h9-14,18-19,28-29H,5-8,15-17H2,1-4H3.
What are the key properties of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 500.70 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 22004703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).