N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide

C28H46ClN3O5S — CID 46108795

IUPACN-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
SMILESCCCCCCCC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1
InChIInChI=1S/C28H46ClN3O5S/c1-4-6-7-8-9-13-27(33)30-16-14-26(15-17-30)32(22-24-11-10-12-25(29)21-24)28(34)23-31(18-19-37-3)38(35,36)20-5-2/h10-12,21,26H,4-9,13-20,22-23H2,1-3H3
InChIKeyAAOLOXVFBANKHL-UHFFFAOYSA-N
MW572.21 g/mol
LogP4.71
Rot. Bonds17

About N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide

N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide (PubChem CID 46108795) has the molecular formula C28H46ClN3O5S and a molecular weight of 572.21 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
PubChem CID46108795
Molecular FormulaC28H46ClN3O5S
Molecular Weight572.21 g/mol
Exact Mass571.28
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
SMILESCCCCCCCC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1
InChIInChI=1S/C28H46ClN3O5S/c1-4-6-7-8-9-13-27(33)30-16-14-26(15-17-30)32(22-24-11-10-12-25(29)21-24)28(34)23-31(18-19-37-3)38(35,36)20-5-2/h10-12,21,26H,4-9,13-20,22-23H2,1-3H3
InChIKeyAAOLOXVFBANKHL-UHFFFAOYSA-N
XLogP4.71
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46108949
N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
CID 46108906
N-[(4-chlorophenyl)methyl]-N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108268
4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42880750
ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 46108834
N-[1-(2-chloro-2-phenylacetyl)piperidin-4-yl]-N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108254
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 93016444
N-[1-(4-butylbenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 42880726
2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 42880718
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 46108750
N-[(3-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108102

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide (CID 46108795) is N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide is CCCCCCCC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide?
The InChIKey is AAOLOXVFBANKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46ClN3O5S/c1-4-6-7-8-9-13-27(33)30-16-14-26(15-17-30)32(22-24-11-10-12-25(29)21-24)28(34)23-31(18-19-37-3)38(35,36)20-5-2/h10-12,21,26H,4-9,13-20,22-23H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide?
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide has a molecular weight of 572.21 g/mol, XLogP of 4.71, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide is sourced from PubChem (CID 46108795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).