ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate

C22H33N3O5S — CID 55345023

IUPACethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-2-30-22(27)24-17-15-23(16-18-24)21(26)12-9-19-7-10-20(11-8-19)31(28,29)25-13-5-3-4-6-14-25/h7-8,10-11H,2-6,9,12-18H2,1H3
InChIKeyDLCMZXYJAHFLOH-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.48
Rot. Bonds6

About ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 55345023) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID55345023
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-2-30-22(27)24-17-15-23(16-18-24)21(26)12-9-19-7-10-20(11-8-19)31(28,29)25-13-5-3-4-6-14-25/h7-8,10-11H,2-6,9,12-18H2,1H3
InChIKeyDLCMZXYJAHFLOH-UHFFFAOYSA-N
XLogP2.48
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
ethyl 4-[3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]piperazine-1-carboxylate
CID 43002313
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55918908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate (CID 55345023) is ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is DLCMZXYJAHFLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-2-30-22(27)24-17-15-23(16-18-24)21(26)12-9-19-7-10-20(11-8-19)31(28,29)25-13-5-3-4-6-14-25/h7-8,10-11H,2-6,9,12-18H2,1H3.
What are the key properties of ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 55345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).