1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

C25H39N3O3S — CID 55987188

IUPAC1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H39N3O3S/c29-25(27-19-17-26(18-20-27)21-23-7-3-1-4-8-23)14-11-22-9-12-24(13-10-22)32(30,31)28-15-5-2-6-16-28/h9-10,12-13,23H,1-8,11,14-21H2
InChIKeyGLCPTAPHHOJKBG-UHFFFAOYSA-N
MW461.67 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 55987188) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID55987188
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC Name1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H39N3O3S/c29-25(27-19-17-26(18-20-27)21-23-7-3-1-4-8-23)14-11-22-9-12-24(13-10-22)32(30,31)28-15-5-2-6-16-28/h9-10,12-13,23H,1-8,11,14-21H2
InChIKeyGLCPTAPHHOJKBG-UHFFFAOYSA-N
XLogP3.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
4-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 55901390
N-(cyclohexylmethyl)-N-cyclopropyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60535288
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one (CID 55987188) is 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is GLCPTAPHHOJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c29-25(27-19-17-26(18-20-27)21-23-7-3-1-4-8-23)14-11-22-9-12-24(13-10-22)32(30,31)28-15-5-2-6-16-28/h9-10,12-13,23H,1-8,11,14-21H2.
What are the key properties of 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one?
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 461.67 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 55987188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).