ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

C21H31N3O6S — CID 2974580

IUPACethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1
InChIInChI=1S/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)19-14-16(2)7-8-18(19)29-3/h7-8,14,17H,4-6,9-13,15H2,1-3H3
InChIKeyYHJFYGDZVTVVJQ-UHFFFAOYSA-N
MW453.56 g/mol
LogP1.71
Rot. Bonds5

About ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 2974580) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID2974580
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Nameethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1
InChIInChI=1S/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)19-14-16(2)7-8-18(19)29-3/h7-8,14,17H,4-6,9-13,15H2,1-3H3
InChIKeyYHJFYGDZVTVVJQ-UHFFFAOYSA-N
XLogP1.71
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 2974580) is ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1.
What is the InChIKey of ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is YHJFYGDZVTVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)19-14-16(2)7-8-18(19)29-3/h7-8,14,17H,4-6,9-13,15H2,1-3H3.
What are the key properties of ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2974580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).