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

C26H39N3O4S — CID 55566908

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C26H39N3O4S/c30-25(27-17-19-28(20-18-27)26(31)21-23-7-3-4-8-23)14-11-22-9-12-24(13-10-22)34(32,33)29-15-5-1-2-6-16-29/h9-10,12-13,23H,1-8,11,14-21H2
InChIKeyPISHXVZJYYCTDN-UHFFFAOYSA-N
MW489.68 g/mol
LogP3.43
Rot. Bonds7

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

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 55566908) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
PubChem CID55566908
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)CC2CCCC2)CC1
InChIInChI=1S/C26H39N3O4S/c30-25(27-17-19-28(20-18-27)26(31)21-23-7-3-4-8-23)14-11-22-9-12-24(13-10-22)34(32,33)29-15-5-1-2-6-16-29/h9-10,12-13,23H,1-8,11,14-21H2
InChIKeyPISHXVZJYYCTDN-UHFFFAOYSA-N
XLogP3.43
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55451032
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one (CID 55566908) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(C(=O)CC2CCCC2)CC1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is PISHXVZJYYCTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c30-25(27-17-19-28(20-18-27)26(31)21-23-7-3-4-8-23)14-11-22-9-12-24(13-10-22)34(32,33)29-15-5-1-2-6-16-29/h9-10,12-13,23H,1-8,11,14-21H2.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one?
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 489.68 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55566908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).