1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide

C23H29N3O5S2 — CID 2967652

IUPAC1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide
SMILESCCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H29N3O5S2/c1-3-31-21-7-5-4-6-20(21)26(33(29,30)19-10-8-18(32-2)9-11-19)16-22(27)25-14-12-17(13-15-25)23(24)28/h4-11,17H,3,12-16H2,1-2H3,(H2,24,28)
InChIKeyCTAUUAGBBDVGNF-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.73
Rot. Bonds9

About 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide

1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide (PubChem CID 2967652) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide
PubChem CID2967652
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide
SMILESCCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C23H29N3O5S2/c1-3-31-21-7-5-4-6-20(21)26(33(29,30)19-10-8-18(32-2)9-11-19)16-22(27)25-14-12-17(13-15-25)23(24)28/h4-11,17H,3,12-16H2,1-2H3,(H2,24,28)
InChIKeyCTAUUAGBBDVGNF-UHFFFAOYSA-N
XLogP2.73
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide (CID 2967652) is 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide is CCOc1ccccc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide?
The InChIKey is CTAUUAGBBDVGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-3-31-21-7-5-4-6-20(21)26(33(29,30)19-10-8-18(32-2)9-11-19)16-22(27)25-14-12-17(13-15-25)23(24)28/h4-11,17H,3,12-16H2,1-2H3,(H2,24,28).
What are the key properties of 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide?
1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 2967652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).