2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C24H32ClN3O3S — CID 100736246

IUPAC2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H32ClN3O3S/c1-18-12-14-27(15-13-18)22-10-8-20(9-11-22)19(2)26-24(29)17-28(32(3,30)31)16-21-6-4-5-7-23(21)25/h4-11,18-19H,12-17H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyPHSGLMLPRMTUGR-LJQANCHMSA-N
MW478.06 g/mol
LogP4.22
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 100736246) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
PubChem CID100736246
Molecular FormulaC24H32ClN3O3S
Molecular Weight478.06 g/mol
Exact Mass477.19
IUPAC Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H32ClN3O3S/c1-18-12-14-27(15-13-18)22-10-8-20(9-11-22)19(2)26-24(29)17-28(32(3,30)31)16-21-6-4-5-7-23(21)25/h4-11,18-19H,12-17H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyPHSGLMLPRMTUGR-LJQANCHMSA-N
XLogP4.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 133201701
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
2-[benzyl(methylsulfonyl)amino]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125064134
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]butanamide
CID 125048957
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897921
2-(2-chlorophenyl)-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 100633286
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43898524
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-pentan-3-ylacetamide
CID 100625817
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 100527709
2-(4-ethoxy-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43895634
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 100736246) is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is CC1CCN(c2ccc([C@@H](C)NC(=O)CN(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
The InChIKey is PHSGLMLPRMTUGR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H32ClN3O3S/c1-18-12-14-27(15-13-18)22-10-8-20(9-11-22)19(2)26-24(29)17-28(32(3,30)31)16-21-6-4-5-7-23(21)25/h4-11,18-19H,12-17H2,1-3H3,(H,26,29)/t19-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide?
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 478.06 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 100736246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).