[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone

C23H37N3O3S — CID 55906455

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
SMILESCC(C)(C)CCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C23H37N3O3S/c1-23(2,3)12-15-24-16-18-25(19-17-24)22(27)20-8-10-21(11-9-20)30(28,29)26-13-6-4-5-7-14-26/h8-11H,4-7,12-19H2,1-3H3
InChIKeyNNQDIDOZHUKHSI-UHFFFAOYSA-N
MW435.63 g/mol
LogP3.45
Rot. Bonds5

About [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone

[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone (PubChem CID 55906455) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
PubChem CID55906455
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
SMILESCC(C)(C)CCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C23H37N3O3S/c1-23(2,3)12-15-24-16-18-25(19-17-24)22(27)20-8-10-21(11-9-20)30(28,29)26-13-6-4-5-7-14-26/h8-11H,4-7,12-19H2,1-3H3
InChIKeyNNQDIDOZHUKHSI-UHFFFAOYSA-N
XLogP3.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)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-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55976243
(4-piperidin-1-ylsulfonylphenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 113072709
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 110658400
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 99968197
[4-(piperidin-1-ylmethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24654694
4-(azepan-1-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
CID 9049941

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone (CID 55906455) is [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone is CC(C)(C)CCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
The InChIKey is NNQDIDOZHUKHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-23(2,3)12-15-24-16-18-25(19-17-24)22(27)20-8-10-21(11-9-20)30(28,29)26-13-6-4-5-7-14-26/h8-11H,4-7,12-19H2,1-3H3.
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone?
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone has a molecular weight of 435.63 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55906455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).