methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate

C28H39N3O4S — CID 70262612

IUPACmethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C(N(C)C2CC2)C1
InChIInChI=1S/C28H39N3O4S/c1-29(36(33,34)26-12-8-5-9-13-26)21-24(22-10-6-4-7-11-22)17-19-31-18-16-23(28(32)35-3)20-27(31)30(2)25-14-15-25/h4-13,23-25,27H,14-21H2,1-3H3
InChIKeyZGYKNTBJVAQWCP-UHFFFAOYSA-N
MW513.70 g/mol
LogP3.79
Rot. Bonds11

About methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate

methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate (PubChem CID 70262612) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate
PubChem CID70262612
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C(N(C)C2CC2)C1
InChIInChI=1S/C28H39N3O4S/c1-29(36(33,34)26-12-8-5-9-13-26)21-24(22-10-6-4-7-11-22)17-19-31-18-16-23(28(32)35-3)20-27(31)30(2)25-14-15-25/h4-13,23-25,27H,14-21H2,1-3H3
InChIKeyZGYKNTBJVAQWCP-UHFFFAOYSA-N
XLogP3.79
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate (CID 70262612) is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate is COC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C(N(C)C2CC2)C1.
What is the InChIKey of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate?
The InChIKey is ZGYKNTBJVAQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-29(36(33,34)26-12-8-5-9-13-26)21-24(22-10-6-4-7-11-22)17-19-31-18-16-23(28(32)35-3)20-27(31)30(2)25-14-15-25/h4-13,23-25,27H,14-21H2,1-3H3.
What are the key properties of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate?
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate is sourced from PubChem (CID 70262612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).