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

C28H41N3O4S — CID 23285282

IUPACmethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate
SMILESCCCCNC1CC(C(=O)OC)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H41N3O4S/c1-4-5-18-29-27-21-24(28(32)35-3)16-19-31(27)20-17-25(23-12-8-6-9-13-23)22-30(2)36(33,34)26-14-10-7-11-15-26/h6-15,24-25,27,29H,4-5,16-22H2,1-3H3
InChIKeyYGUSSCCYZUSIID-UHFFFAOYSA-N
MW515.72 g/mol
LogP4.08
Rot. Bonds13

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

methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate (PubChem CID 23285282) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate
PubChem CID23285282
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate
SMILESCCCCNC1CC(C(=O)OC)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H41N3O4S/c1-4-5-18-29-27-21-24(28(32)35-3)16-19-31(27)20-17-25(23-12-8-6-9-13-23)22-30(2)36(33,34)26-14-10-7-11-15-26/h6-15,24-25,27,29H,4-5,16-22H2,1-3H3
InChIKeyYGUSSCCYZUSIID-UHFFFAOYSA-N
XLogP4.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate (CID 23285282) is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate is CCCCNC1CC(C(=O)OC)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate?
The InChIKey is YGUSSCCYZUSIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-4-5-18-29-27-21-24(28(32)35-3)16-19-31(27)20-17-25(23-12-8-6-9-13-23)22-30(2)36(33,34)26-14-10-7-11-15-26/h6-15,24-25,27,29H,4-5,16-22H2,1-3H3.
What are the key properties of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate?
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate has a molecular weight of 515.72 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 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-(butylamino)piperidine-4-carboxylate is sourced from PubChem (CID 23285282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).