[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

C26H33N3O5S — CID 28590360

IUPAC[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H33N3O5S/c1-20-6-8-22(35(31,32)29-10-4-2-3-5-11-29)17-23(20)26(30)28-14-12-27(13-15-28)18-21-7-9-24-25(16-21)34-19-33-24/h6-9,16-17H,2-5,10-15,18-19H2,1H3
InChIKeyBWABLZYRKVZEAQ-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.25
Rot. Bonds5

About [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone

[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 28590360) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
PubChem CID28590360
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H33N3O5S/c1-20-6-8-22(35(31,32)29-10-4-2-3-5-11-29)17-23(20)26(30)28-14-12-27(13-15-28)18-21-7-9-24-25(16-21)34-19-33-24/h6-9,16-17H,2-5,10-15,18-19H2,1H3
InChIKeyBWABLZYRKVZEAQ-UHFFFAOYSA-N
XLogP3.25
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)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-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 46427100
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
6-(azepan-1-ylsulfonyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 46259224
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (CID 28590360) is [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is BWABLZYRKVZEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-20-6-8-22(35(31,32)29-10-4-2-3-5-11-29)17-23(20)26(30)28-14-12-27(13-15-28)18-21-7-9-24-25(16-21)34-19-33-24/h6-9,16-17H,2-5,10-15,18-19H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone?
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 499.63 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 28590360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).