N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide

C31H45N3O4S — CID 46108129

IUPACN-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCS(=O)(=O)N(CCC(C)C)CC(=O)N(Cc1ccccc1C)C1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C31H45N3O4S/c1-6-21-39(37,38)33(20-15-24(2)3)23-30(35)34(22-27-13-9-7-11-25(27)4)28-16-18-32(19-17-28)31(36)29-14-10-8-12-26(29)5/h7-14,24,28H,6,15-23H2,1-5H3
InChIKeySSYLFBHXORNNSA-UHFFFAOYSA-N
MW555.79 g/mol
LogP5.02
Rot. Bonds12

About N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide

N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 46108129) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID46108129
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC NameN-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCS(=O)(=O)N(CCC(C)C)CC(=O)N(Cc1ccccc1C)C1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C31H45N3O4S/c1-6-21-39(37,38)33(20-15-24(2)3)23-30(35)34(22-27-13-9-7-11-25(27)4)28-16-18-32(19-17-28)31(36)29-14-10-8-12-26(29)5/h7-14,24,28H,6,15-23H2,1-5H3
InChIKeySSYLFBHXORNNSA-UHFFFAOYSA-N
XLogP5.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethylsulfonyl(propyl)amino]-N-[1-(3-methylbutanoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46108870
N-benzyl-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-[2-methylpropyl(propylsulfonyl)amino]acetamide
CID 46108294
2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46108846
N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108875
2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetamide
CID 42880734
2-[ethylsulfonyl(2-methylpropyl)amino]-N-[(4-methylphenyl)methyl]-N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]acetamide
CID 46108570
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108957
N-(3-chlorophenyl)-4-[[2-[ethylsulfonyl(propyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]piperidine-1-carboxamide
CID 46108926
N-benzyl-2-[2-methylpropyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46108496
N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 93016440
N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108778
[4-(1-hydroxypropyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 112537576

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide (CID 46108129) is N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide is CCCS(=O)(=O)N(CCC(C)C)CC(=O)N(Cc1ccccc1C)C1CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is SSYLFBHXORNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-6-21-39(37,38)33(20-15-24(2)3)23-30(35)34(22-27-13-9-7-11-25(27)4)28-16-18-32(19-17-28)31(36)29-14-10-8-12-26(29)5/h7-14,24,28H,6,15-23H2,1-5H3.
What are the key properties of N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 555.79 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).