N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide

C23H28FN3O4S — CID 27280033

IUPACN-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C23H28FN3O4S/c1-16-6-5-7-19(14-16)26-23(29)22(28)25-12-11-20-8-3-4-13-27(20)32(30,31)21-10-9-18(24)15-17(21)2/h5-7,9-10,14-15,20H,3-4,8,11-13H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyISHPLCHZZRFNKO-FQEVSTJZSA-N
MW461.56 g/mol
LogP3.13
Rot. Bonds6

About N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide

N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide (PubChem CID 27280033) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
PubChem CID27280033
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC NameN-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1
InChIInChI=1S/C23H28FN3O4S/c1-16-6-5-7-19(14-16)26-23(29)22(28)25-12-11-20-8-3-4-13-27(20)32(30,31)21-10-9-18(24)15-17(21)2/h5-7,9-10,14-15,20H,3-4,8,11-13H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyISHPLCHZZRFNKO-FQEVSTJZSA-N
XLogP3.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 41197033
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41196991
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
CID 41196705
N'-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-methyloxamide
CID 18574628
N'-(2,3-dimethylphenyl)-N-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41197054
N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(4-methoxyphenyl)oxamide
CID 16829816
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-phenylethyl)oxamide
CID 41197046
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methoxyphenyl)oxamide
CID 41197061
N'-[2-(dimethylamino)ethyl]-N-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196962
N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-fluorophenyl)oxamide
CID 18574554
1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 18574346
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(furan-2-ylmethyl)oxamide
CID 41197026

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide?
The IUPAC name of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide (CID 27280033) is N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide.
What is the SMILES notation for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide?
The canonical SMILES for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NCC[C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2C)c1.
What is the InChIKey of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide?
The InChIKey is ISHPLCHZZRFNKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-16-6-5-7-19(14-16)26-23(29)22(28)25-12-11-20-8-3-4-13-27(20)32(30,31)21-10-9-18(24)15-17(21)2/h5-7,9-10,14-15,20H,3-4,8,11-13H2,1-2H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide?
N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide has a molecular weight of 461.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide is sourced from PubChem (CID 27280033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).