2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide

C21H28ClN3O3S2 — CID 53119096

IUPAC2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(N(C)C)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H28ClN3O3S2/c1-15(21(26)23-14-16-4-6-18(7-5-16)24(2)3)17-10-12-25(13-11-17)30(27,28)20-9-8-19(22)29-20/h4-9,15,17H,10-14H2,1-3H3,(H,23,26)
InChIKeyGQYKMFKSBDYTLX-UHFFFAOYSA-N
MW470.06 g/mol
LogP3.82
Rot. Bonds7

About 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide

2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide (PubChem CID 53119096) has the molecular formula C21H28ClN3O3S2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
PubChem CID53119096
Molecular FormulaC21H28ClN3O3S2
Molecular Weight470.06 g/mol
Exact Mass469.13
IUPAC Name2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(N(C)C)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H28ClN3O3S2/c1-15(21(26)23-14-16-4-6-18(7-5-16)24(2)3)17-10-12-25(13-11-17)30(27,28)20-9-8-19(22)29-20/h4-9,15,17H,10-14H2,1-3H3,(H,23,26)
InChIKeyGQYKMFKSBDYTLX-UHFFFAOYSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.06
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118933
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanamide
CID 95088834
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 95088926
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-ethoxypropyl)propanamide
CID 53119071
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 95088891
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 95088901
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-cyclohexylpropanamide
CID 53119077
(2R)-N-[(4-chlorophenyl)methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088661
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,4-dimethylphenyl)propanamide
CID 53119048
(2S)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(2,5-dimethylphenyl)propanamide
CID 95088842

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide (CID 53119096) is 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(N(C)C)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The InChIKey is GQYKMFKSBDYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S2/c1-15(21(26)23-14-16-4-6-18(7-5-16)24(2)3)17-10-12-25(13-11-17)30(27,28)20-9-8-19(22)29-20/h4-9,15,17H,10-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide has a molecular weight of 470.06 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 53119096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).