3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide

C25H33N3O5S — CID 43018873

IUPAC3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)NC(C)=O)cc1
InChIInChI=1S/C25H33N3O5S/c1-18-8-11-21(16-24(18)34(31,32)28-14-6-4-5-7-15-28)27-25(30)17-23(26-19(2)29)20-9-12-22(33-3)13-10-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyGDZGVSFYJKIVGL-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.77
Rot. Bonds8

About 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide

3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 43018873) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide
PubChem CID43018873
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)NC(C)=O)cc1
InChIInChI=1S/C25H33N3O5S/c1-18-8-11-21(16-24(18)34(31,32)28-14-6-4-5-7-15-28)27-25(30)17-23(26-19(2)29)20-9-12-22(33-3)13-10-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyGDZGVSFYJKIVGL-UHFFFAOYSA-N
XLogP3.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
CID 29491389
(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
CID 29491391
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3-(3-methoxyphenyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 34367905
3-acetamido-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 78805825
(3R)-3-acetamido-3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2094762
(3R)-3-acetamido-N-(4-methyl-3-sulfamoylphenyl)-3-phenylpropanamide
CID 9141022
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-methylsulfonylphenoxy)acetamide
CID 55358975
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6293060

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide (CID 43018873) is 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)NC(C)=O)cc1.
What is the InChIKey of 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is GDZGVSFYJKIVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18-8-11-21(16-24(18)34(31,32)28-14-6-4-5-7-15-28)27-25(30)17-23(26-19(2)29)20-9-12-22(33-3)13-10-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide?
3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 487.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 43018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).