N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide

C24H31N3O6S — CID 17248888

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-32-21-11-8-18(16-22(21)33-2)12-13-25-23(28)24(29)26-17-19-6-9-20(10-7-19)34(30,31)27-14-4-3-5-15-27/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyROTMQWMRTJSMGI-UHFFFAOYSA-N
MW489.59 g/mol
LogP1.85
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide (PubChem CID 17248888) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
PubChem CID17248888
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C24H31N3O6S/c1-32-21-11-8-18(16-22(21)33-2)12-13-25-23(28)24(29)26-17-19-6-9-20(10-7-19)34(30,31)27-14-4-3-5-15-27/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyROTMQWMRTJSMGI-UHFFFAOYSA-N
XLogP1.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-piperidin-1-ylsulfonylbenzamide
CID 3337199
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
N-(3-methoxypropyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126490
4-methoxy-3-piperidin-1-ylsulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 100795466
2-(3,4-dimethoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 1306204
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561285
3,4-dimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248759
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide (CID 17248888) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide?
The InChIKey is ROTMQWMRTJSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-32-21-11-8-18(16-22(21)33-2)12-13-25-23(28)24(29)26-17-19-6-9-20(10-7-19)34(30,31)27-14-4-3-5-15-27/h6-11,16H,3-5,12-15,17H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide has a molecular weight of 489.59 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]oxamide is sourced from PubChem (CID 17248888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).