methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride

C29H42ClN3O4S — CID 23285323

IUPACmethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C(NCC2CCC2)C1.Cl
InChIInChI=1S/C29H41N3O4S.ClH/c1-31(37(34,35)27-14-7-4-8-15-27)22-26(24-12-5-3-6-13-24)17-19-32-18-16-25(29(33)36-2)20-28(32)30-21-23-10-9-11-23;/h3-8,12-15,23,25-26,28,30H,9-11,16-22H2,1-2H3;1H
InChIKeyHPIQASMQQYQLCG-UHFFFAOYSA-N
MW564.19 g/mol
LogP4.50
Rot. Bonds12

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

methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride (PubChem CID 23285323) has the molecular formula C29H42ClN3O4S and a molecular weight of 564.19 g/mol. Its IUPAC name is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride
PubChem CID23285323
Molecular FormulaC29H42ClN3O4S
Molecular Weight564.19 g/mol
Exact Mass563.26
IUPAC Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C(NCC2CCC2)C1.Cl
InChIInChI=1S/C29H41N3O4S.ClH/c1-31(37(34,35)27-14-7-4-8-15-27)22-26(24-12-5-3-6-13-24)17-19-32-18-16-25(29(33)36-2)20-28(32)30-21-23-10-9-11-23;/h3-8,12-15,23,25-26,28,30H,9-11,16-22H2,1-2H3;1H
InChIKeyHPIQASMQQYQLCG-UHFFFAOYSA-N
XLogP4.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.19
LogP ≤ 54.50
H-Bond Donors ≤ 51
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-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride (CID 23285323) is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride is COC(=O)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)C(NCC2CCC2)C1.Cl.
What is the InChIKey of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride?
The InChIKey is HPIQASMQQYQLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S.ClH/c1-31(37(34,35)27-14-7-4-8-15-27)22-26(24-12-5-3-6-13-24)17-19-32-18-16-25(29(33)36-2)20-28(32)30-21-23-10-9-11-23;/h3-8,12-15,23,25-26,28,30H,9-11,16-22H2,1-2H3;1H.
What are the key properties of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride?
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride has a molecular weight of 564.19 g/mol, XLogP of 4.50, 12 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-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 23285323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).