N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide

C25H32ClN3O5S — CID 46020822

IUPACN-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCOCCCNC(=O)C(NC(=O)c1ccccc1C)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32ClN3O5S/c1-18-6-3-4-7-22(18)24(30)28-23(25(31)27-14-5-17-34-2)19-12-15-29(16-13-19)35(32,33)21-10-8-20(26)9-11-21/h3-4,6-11,19,23H,5,12-17H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyQHMDKVZJSDMKKO-UHFFFAOYSA-N
MW522.07 g/mol
LogP3.00
Rot. Bonds10

About N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide

N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 46020822) has the molecular formula C25H32ClN3O5S and a molecular weight of 522.07 g/mol. Its IUPAC name is N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID46020822
Molecular FormulaC25H32ClN3O5S
Molecular Weight522.07 g/mol
Exact Mass521.18
IUPAC NameN-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCOCCCNC(=O)C(NC(=O)c1ccccc1C)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32ClN3O5S/c1-18-6-3-4-7-22(18)24(30)28-23(25(31)27-14-5-17-34-2)19-12-15-29(16-13-19)35(32,33)21-10-8-20(26)9-11-21/h3-4,6-11,19,23H,5,12-17H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyQHMDKVZJSDMKKO-UHFFFAOYSA-N
XLogP3.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196592
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93200421
4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
CID 93200608
N-[2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019129
N-[(1R)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93196594
N-[1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 42840222
N-[(1R)-1-(1-benzoylpiperidin-4-yl)-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196580
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196589
2-fluoro-N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93196391
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019124
3-methoxy-N-[2-(2-methoxyethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
CID 46020834
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196576

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide (CID 46020822) is N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide is COCCCNC(=O)C(NC(=O)c1ccccc1C)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is QHMDKVZJSDMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O5S/c1-18-6-3-4-7-22(18)24(30)28-23(25(31)27-14-5-17-34-2)19-12-15-29(16-13-19)35(32,33)21-10-8-20(26)9-11-21/h3-4,6-11,19,23H,5,12-17H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 522.07 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 46020822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).