N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

C28H36ClN3O3S2 — CID 10281216

IUPACN-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(NCC34CC5CC(CC(C5)C3)C4)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O3S2/c29-23-3-1-22(2-4-23)27(33)30-17-25-5-6-26(36-25)37(34,35)32-9-7-24(8-10-32)31-18-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-6,19-21,24,31H,7-18H2,(H,30,33)
InChIKeyZYGCODOMBDMDLS-UHFFFAOYSA-N
MW562.20 g/mol
LogP5.29
Rot. Bonds8

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

N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (PubChem CID 10281216) has the molecular formula C28H36ClN3O3S2 and a molecular weight of 562.20 g/mol. Its IUPAC name is N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
PubChem CID10281216
Molecular FormulaC28H36ClN3O3S2
Molecular Weight562.20 g/mol
Exact Mass561.19
IUPAC NameN-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(NCC34CC5CC(CC(C5)C3)C4)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O3S2/c29-23-3-1-22(2-4-23)27(33)30-17-25-5-6-26(36-25)37(34,35)32-9-7-24(8-10-32)31-18-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-6,19-21,24,31H,7-18H2,(H,30,33)
InChIKeyZYGCODOMBDMDLS-UHFFFAOYSA-N
XLogP5.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.20
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170
acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 69025617
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-[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-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659307
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-propoxyethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 160582829
4-chloro-N-[[5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659190
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[[5-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 152529035

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (CID 10281216) is N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(NCC34CC5CC(CC(C5)C3)C4)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The InChIKey is ZYGCODOMBDMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3S2/c29-23-3-1-22(2-4-23)27(33)30-17-25-5-6-26(36-25)37(34,35)32-9-7-24(8-10-32)31-18-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-6,19-21,24,31H,7-18H2,(H,30,33).
What are the key properties of N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide has a molecular weight of 562.20 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 10281216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).