1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

C22H35N3O5S — CID 24613914

IUPAC1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H35N3O5S/c1-2-22(27)19-7-9-21(10-8-19)30-18-20(26)17-23-13-15-25(16-14-23)31(28,29)24-11-5-3-4-6-12-24/h7-10,20,26H,2-6,11-18H2,1H3
InChIKeyBHWWKZHNQJYWJY-UHFFFAOYSA-N
MW453.61 g/mol
LogP1.76
Rot. Bonds9

About 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 24613914) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID24613914
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Name1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C22H35N3O5S/c1-2-22(27)19-7-9-21(10-8-19)30-18-20(26)17-23-13-15-25(16-14-23)31(28,29)24-11-5-3-4-6-12-24/h7-10,20,26H,2-6,11-18H2,1H3
InChIKeyBHWWKZHNQJYWJY-UHFFFAOYSA-N
XLogP1.76
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one with MolForge

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Related Compounds

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1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
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ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one (CID 24613914) is 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is BHWWKZHNQJYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-2-22(27)19-7-9-21(10-8-19)30-18-20(26)17-23-13-15-25(16-14-23)31(28,29)24-11-5-3-4-6-12-24/h7-10,20,26H,2-6,11-18H2,1H3.
What are the key properties of 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 453.61 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 24613914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).