N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

C30H38ClN3O3S2 — CID 57443944

IUPACN-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESCCCCCCN(Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C30H38ClN3O3S2/c1-2-3-4-8-19-33(23-24-9-6-5-7-10-24)27-17-20-34(21-18-27)39(36,37)29-16-15-28(38-29)22-32-30(35)25-11-13-26(31)14-12-25/h5-7,9-16,27H,2-4,8,17-23H2,1H3,(H,32,35)
InChIKeyQEHDHRBPLGLGSO-UHFFFAOYSA-N
MW588.24 g/mol
LogP6.57
Rot. Bonds13

About N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (PubChem CID 57443944) has the molecular formula C30H38ClN3O3S2 and a molecular weight of 588.24 g/mol. Its IUPAC name is N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
PubChem CID57443944
Molecular FormulaC30H38ClN3O3S2
Molecular Weight588.24 g/mol
Exact Mass587.20
IUPAC NameN-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESCCCCCCN(Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C30H38ClN3O3S2/c1-2-3-4-8-19-33(23-24-9-6-5-7-10-24)27-17-20-34(21-18-27)39(36,37)29-16-15-28(38-29)22-32-30(35)25-11-13-26(31)14-12-25/h5-7,9-16,27H,2-4,8,17-23H2,1H3,(H,32,35)
InChIKeyQEHDHRBPLGLGSO-UHFFFAOYSA-N
XLogP6.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.24
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 69025617
4-chloro-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10229722
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
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
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
4-chloro-N-[[5-[3-[hexyl(methyl)amino]propylsulfamoyl]thiophen-2-yl]methyl]benzamide
CID 10227995
4-chloro-N-[[5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659190
4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (CID 57443944) is N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is CCCCCCN(Cc1ccccc1)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The InChIKey is QEHDHRBPLGLGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3S2/c1-2-3-4-8-19-33(23-24-9-6-5-7-10-24)27-17-20-34(21-18-27)39(36,37)29-16-15-28(38-29)22-32-30(35)25-11-13-26(31)14-12-25/h5-7,9-16,27H,2-4,8,17-23H2,1H3,(H,32,35).
What are the key properties of N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide has a molecular weight of 588.24 g/mol, XLogP of 6.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[benzyl(hexyl)amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 57443944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).