N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide

C29H49N3O4S — CID 42880648

IUPACN-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCCC(CC)C(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CC(C)C)S(=O)(=O)CC)CC1
InChIInChI=1S/C29H49N3O4S/c1-7-10-11-26(8-2)29(34)30-18-16-27(17-19-30)32(21-25-14-12-24(6)13-15-25)28(33)22-31(20-23(4)5)37(35,36)9-3/h12-15,23,26-27H,7-11,16-22H2,1-6H3
InChIKeyONMHXLIOYQOPSL-UHFFFAOYSA-N
MW535.80 g/mol
LogP4.84
Rot. Bonds14

About N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide

N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 42880648) has the molecular formula C29H49N3O4S and a molecular weight of 535.80 g/mol. Its IUPAC name is N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID42880648
Molecular FormulaC29H49N3O4S
Molecular Weight535.80 g/mol
Exact Mass535.34
IUPAC NameN-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCCC(CC)C(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CC(C)C)S(=O)(=O)CC)CC1
InChIInChI=1S/C29H49N3O4S/c1-7-10-11-26(8-2)29(34)30-18-16-27(17-19-30)32(21-25-14-12-24(6)13-15-25)28(33)22-31(20-23(4)5)37(35,36)9-3/h12-15,23,26-27H,7-11,16-22H2,1-6H3
InChIKeyONMHXLIOYQOPSL-UHFFFAOYSA-N
XLogP4.84
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[ethylsulfonyl(2-methylpropyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 46108588
2-[ethylsulfonyl(2-methylpropyl)amino]-N-(1-ethylsulfonylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46108642
2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]acetamide
CID 46108570
N-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide
CID 46108565
N-benzyl-N-[1-(cyclobutanecarbonyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108298
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 46108044
N-benzyl-2-[2-methylpropyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46108496
N-benzyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108294
N-benzyl-N-(1-benzylsulfonylpiperidin-4-yl)-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108494
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 93016440
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 42880610
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide (CID 42880648) is N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide is CCCCC(CC)C(=O)N1CCC(N(Cc2ccc(C)cc2)C(=O)CN(CC(C)C)S(=O)(=O)CC)CC1.
What is the InChIKey of N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is ONMHXLIOYQOPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4S/c1-7-10-11-26(8-2)29(34)30-18-16-27(17-19-30)32(21-25-14-12-24(6)13-15-25)28(33)22-31(20-23(4)5)37(35,36)9-3/h12-15,23,26-27H,7-11,16-22H2,1-6H3.
What are the key properties of N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide?
N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 535.80 g/mol, XLogP of 4.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethylhexanoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 42880648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).