N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide

C27H34N2O4S — CID 3520986

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)c2cc1C(C)C
InChIInChI=1S/C27H34N2O4S/c1-18(2)23-16-24-21(17-33-25(24)13-20(23)4)14-27(30)28-22-10-9-19(3)26(15-22)34(31,32)29-11-7-5-6-8-12-29/h9-10,13,15-18H,5-8,11-12,14H2,1-4H3,(H,28,30)
InChIKeyYEJRMBUOKLIIDY-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.92
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide (PubChem CID 3520986) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
PubChem CID3520986
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
SMILESCc1cc2occ(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)c2cc1C(C)C
InChIInChI=1S/C27H34N2O4S/c1-18(2)23-16-24-21(17-33-25(24)13-20(23)4)14-27(30)28-22-10-9-19(3)26(15-22)34(31,32)29-11-7-5-6-8-12-29/h9-10,13,15-18H,5-8,11-12,14H2,1-4H3,(H,28,30)
InChIKeyYEJRMBUOKLIIDY-UHFFFAOYSA-N
XLogP5.92
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6-dimethyl-1-benzofuran-3-yl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26521392
2-benzo[e][1]benzofuran-1-yl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4289889
N-(4-chlorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 3952241
N-[4-(carbamoylamino)phenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 33150978
N-(1,3-dioxoisoindol-5-yl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 39969563
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861536
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N,N-dimethyl-4-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]benzamide
CID 31303355
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-thiophen-2-ylacetamide
CID 4303625
2-fluoro-5-[[2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetyl]amino]benzamide
CID 39214150
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide (CID 3520986) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide is Cc1cc2occ(CC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)c2cc1C(C)C.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
The InChIKey is YEJRMBUOKLIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-18(2)23-16-24-21(17-33-25(24)13-20(23)4)14-27(30)28-22-10-9-19(3)26(15-22)34(31,32)29-11-7-5-6-8-12-29/h9-10,13,15-18H,5-8,11-12,14H2,1-4H3,(H,28,30).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide has a molecular weight of 482.65 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 3520986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).