[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C24H38N4O3S — CID 20911317

IUPAC[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)N4CCCCCC4)C3)CC2)c1C
InChIInChI=1S/C24H38N4O3S/c1-20-9-7-11-23(21(20)2)25-15-17-26(18-16-25)24(29)22-10-8-14-28(19-22)32(30,31)27-12-5-3-4-6-13-27/h7,9,11,22H,3-6,8,10,12-19H2,1-2H3
InChIKeyOQLILBXZXRJRLH-UHFFFAOYSA-N
MW462.66 g/mol
LogP2.78
Rot. Bonds4

About [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 20911317) has the molecular formula C24H38N4O3S and a molecular weight of 462.66 g/mol. Its IUPAC name is [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID20911317
Molecular FormulaC24H38N4O3S
Molecular Weight462.66 g/mol
Exact Mass462.27
IUPAC Name[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)N4CCCCCC4)C3)CC2)c1C
InChIInChI=1S/C24H38N4O3S/c1-20-9-7-11-23(21(20)2)25-15-17-26(18-16-25)24(29)22-10-8-14-28(19-22)32(30,31)27-12-5-3-4-6-13-27/h7,9,11,22H,3-6,8,10,12-19H2,1-2H3
InChIKeyOQLILBXZXRJRLH-UHFFFAOYSA-N
XLogP2.78
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone 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

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-3-yl]methanone
CID 92689521
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]methanone
CID 46276241
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259305
5-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
CID 53203901
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 43926003
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 20929442
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 93266197
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(thiolan-2-yl)methanone
CID 110854393
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 20911317) is [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)N4CCCCCC4)C3)CC2)c1C.
What is the InChIKey of [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is OQLILBXZXRJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3S/c1-20-9-7-11-23(21(20)2)25-15-17-26(18-16-25)24(29)22-10-8-14-28(19-22)32(30,31)27-12-5-3-4-6-13-27/h7,9,11,22H,3-6,8,10,12-19H2,1-2H3.
What are the key properties of [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 462.66 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-ylsulfonyl)piperidin-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20911317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).