4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide

C26H35N3O6S — CID 93200608

IUPAC4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
SMILESCOCCCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H35N3O6S/c1-19-5-11-23(12-6-19)36(32,33)29-16-13-20(14-17-29)24(26(31)27-15-4-18-34-2)28-25(30)21-7-9-22(35-3)10-8-21/h5-12,20,24H,4,13-18H2,1-3H3,(H,27,31)(H,28,30)/t24-/m0/s1
InChIKeyWHSHAJUNNXUVON-DEOSSOPVSA-N
MW517.65 g/mol
LogP2.36
Rot. Bonds11

About 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide

4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide (PubChem CID 93200608) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
PubChem CID93200608
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
SMILESCOCCCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C26H35N3O6S/c1-19-5-11-23(12-6-19)36(32,33)29-16-13-20(14-17-29)24(26(31)27-15-4-18-34-2)28-25(30)21-7-9-22(35-3)10-8-21/h5-12,20,24H,4,13-18H2,1-3H3,(H,27,31)(H,28,30)/t24-/m0/s1
InChIKeyWHSHAJUNNXUVON-DEOSSOPVSA-N
XLogP2.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-(2-methoxyethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
CID 46020834
N-[2-(butan-2-ylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-methoxybenzamide
CID 46020818
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-4-methylbenzamide
CID 46020533
N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 46020822
N-[2-(diethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 46014688
4-methoxy-N-[2-(3-methoxypropylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]benzamide
CID 46019541
N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199700
N-[(1S)-2-(furan-2-ylmethylamino)-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 98420303
N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 93199723
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46020733
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019487
4-[(1R)-2-(2-methoxyethylamino)-1-[(4-methylbenzoyl)amino]-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200107

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide (CID 93200608) is 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide is COCCCNC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide?
The InChIKey is WHSHAJUNNXUVON-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-19-5-11-23(12-6-19)36(32,33)29-16-13-20(14-17-29)24(26(31)27-15-4-18-34-2)28-25(30)21-7-9-22(35-3)10-8-21/h5-12,20,24H,4,13-18H2,1-3H3,(H,27,31)(H,28,30)/t24-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide?
4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide has a molecular weight of 517.65 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93200608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).