acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

C23H31ClN4O3S2 — CID 69025617

IUPACacetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESCC#N.CCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H28ClN3O3S2.C2H3N/c1-2-3-12-23-18-10-13-25(14-11-18)30(27,28)20-9-8-19(29-20)15-24-21(26)16-4-6-17(22)7-5-16;1-2-3/h4-9,18,23H,2-3,10-15H2,1H3,(H,24,26);1H3
InChIKeyWRKHWBKZMOETHY-UHFFFAOYSA-N
MW511.11 g/mol
LogP4.40
Rot. Bonds9

About acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (PubChem CID 69025617) has the molecular formula C23H31ClN4O3S2 and a molecular weight of 511.11 g/mol. Its IUPAC name is acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound Nameacetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
PubChem CID69025617
Molecular FormulaC23H31ClN4O3S2
Molecular Weight511.11 g/mol
Exact Mass510.15
IUPAC Nameacetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESCC#N.CCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H28ClN3O3S2.C2H3N/c1-2-3-12-23-18-10-13-25(14-11-18)30(27,28)20-9-8-19(29-20)15-24-21(26)16-4-6-17(22)7-5-16;1-2-3/h4-9,18,23H,2-3,10-15H2,1H3,(H,24,26);1H3
InChIKeyWRKHWBKZMOETHY-UHFFFAOYSA-N
XLogP4.40
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.11
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide 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

N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159352689
4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161299912
4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10301851
4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 158023942
4-chloro-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10229722
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 57443944
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161356718
4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170
4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 68659027

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The IUPAC name of acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (CID 69025617) is acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is CC#N.CCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The InChIKey is WRKHWBKZMOETHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S2.C2H3N/c1-2-3-12-23-18-10-13-25(14-11-18)30(27,28)20-9-8-19(29-20)15-24-21(26)16-4-6-17(22)7-5-16;1-2-3/h4-9,18,23H,2-3,10-15H2,1H3,(H,24,26);1H3.
What are the key properties of acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide has a molecular weight of 511.11 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 69025617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).