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

C29H43N3O4S — CID 23285266

IUPACmethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate
SMILESCCCCCNC1CC(C(=O)OC)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H43N3O4S/c1-4-5-12-19-30-28-22-25(29(33)36-3)17-20-32(28)21-18-26(24-13-8-6-9-14-24)23-31(2)37(34,35)27-15-10-7-11-16-27/h6-11,13-16,25-26,28,30H,4-5,12,17-23H2,1-3H3
InChIKeyVOKUKAFNRLAOCA-UHFFFAOYSA-N
MW529.75 g/mol
LogP4.47
Rot. Bonds14

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

methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate (PubChem CID 23285266) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate
PubChem CID23285266
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC Namemethyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate
SMILESCCCCCNC1CC(C(=O)OC)CCN1CCC(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H43N3O4S/c1-4-5-12-19-30-28-22-25(29(33)36-3)17-20-32(28)21-18-26(24-13-8-6-9-14-24)23-31(2)37(34,35)27-15-10-7-11-16-27/h6-11,13-16,25-26,28,30H,4-5,12,17-23H2,1-3H3
InChIKeyVOKUKAFNRLAOCA-UHFFFAOYSA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.47
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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Related Compounds

methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(butylamino)piperidine-4-carboxylate
CID 23285282
methyl (2S)-1-[(3R)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(propylamino)piperidine-4-carboxylate;hydrochloride
CID 70262111
benzyl (2R,4S)-1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate;hydrochloride
CID 70259501
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(cyclobutylmethylamino)piperidine-4-carboxylate;hydrochloride
CID 23285323
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-[cyclopropyl(methyl)amino]piperidine-4-carboxylate
CID 70262612
N-[(2R)-4-[(2S)-2-(ethylamino)-4-(2-methylpropanoyl)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70264039
N-[4-[4-(ethylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 23285271
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
benzyl (2R)-1-[(3S)-3-[[benzenesulfonyl(methyl)amino]methyl]-3-phenylpentyl]-2-(ethylamino)piperidine-4-carboxylate;hydrochloride
CID 70261978
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 18407156
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
CID 70151941
benzyl 2-[[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]amino]but-3-enoate
CID 18407117

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate (CID 23285266) is methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate is CCCCCNC1CC(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-(pentylamino)piperidine-4-carboxylate?
The InChIKey is VOKUKAFNRLAOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-4-5-12-19-30-28-22-25(29(33)36-3)17-20-32(28)21-18-26(24-13-8-6-9-14-24)23-31(2)37(34,35)27-15-10-7-11-16-27/h6-11,13-16,25-26,28,30H,4-5,12,17-23H2,1-3H3.
What are the key properties of methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate?
methyl 1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]-2-(pentylamino)piperidine-4-carboxylate has a molecular weight of 529.75 g/mol, XLogP of 4.47, 14 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-(pentylamino)piperidine-4-carboxylate is sourced from PubChem (CID 23285266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).