N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide

C25H30N2O4S — CID 18861536

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2c1
InChIInChI=1S/C25H30N2O4S/c1-18(2)19-7-12-24-23(15-19)20(17-31-24)16-25(28)26-21-8-10-22(11-9-21)32(29,30)27-13-5-3-4-6-14-27/h7-12,15,17-18H,3-6,13-14,16H2,1-2H3,(H,26,28)
InChIKeyWMYUBDKGBVBEJU-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.30
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide (PubChem CID 18861536) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
PubChem CID18861536
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2c1
InChIInChI=1S/C25H30N2O4S/c1-18(2)19-7-12-24-23(15-19)20(17-31-24)16-25(28)26-21-8-10-22(11-9-21)32(29,30)27-13-5-3-4-6-14-27/h7-12,15,17-18H,3-6,13-14,16H2,1-2H3,(H,26,28)
InChIKeyWMYUBDKGBVBEJU-UHFFFAOYSA-N
XLogP5.30
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861510
2-(6-methoxy-1-benzofuran-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 3971736
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzo[e][1]benzofuran-1-ylacetamide
CID 18860774
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3520986
N-(4-piperidin-1-ylsulfonylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1298043
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-(4-propan-2-ylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 45374710
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20879528
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 41368529
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028589

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide (CID 18861536) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide is CC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The InChIKey is WMYUBDKGBVBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-18(2)19-7-12-24-23(15-19)20(17-31-24)16-25(28)26-21-8-10-22(11-9-21)32(29,30)27-13-5-3-4-6-14-27/h7-12,15,17-18H,3-6,13-14,16H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide has a molecular weight of 454.59 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 18861536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).