1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone

C22H35N3O4S — CID 24658602

IUPAC1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H35N3O4S/c1-22(2,3)19-10-6-7-11-20(19)29-18-21(26)23-14-16-25(17-15-23)30(27,28)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-18H2,1-3H3
InChIKeyVQFORRHOUVYKIB-UHFFFAOYSA-N
MW437.61 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone

1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone (PubChem CID 24658602) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
PubChem CID24658602
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H35N3O4S/c1-22(2,3)19-10-6-7-11-20(19)29-18-21(26)23-14-16-25(17-15-23)30(27,28)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-18H2,1-3H3
InChIKeyVQFORRHOUVYKIB-UHFFFAOYSA-N
XLogP2.63
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 54852543
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 78806147
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
1-[2-(2-tert-butylphenoxy)acetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 60551898
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
1-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-naphthalen-1-yloxyethanone
CID 39977224
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone (CID 24658602) is 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone is CC(C)(C)c1ccccc1OCC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The InChIKey is VQFORRHOUVYKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-22(2,3)19-10-6-7-11-20(19)29-18-21(26)23-14-16-25(17-15-23)30(27,28)24-12-8-4-5-9-13-24/h6-7,10-11H,4-5,8-9,12-18H2,1-3H3.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone has a molecular weight of 437.61 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone is sourced from PubChem (CID 24658602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).