N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide

C23H31N3O3S — CID 30217444

IUPACN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-18-13-15-25(16-14-18)21-11-9-20(10-12-21)19(2)24-23(27)17-26(30(3,28)29)22-7-5-4-6-8-22/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyHVQIXMGISIXOAV-LJQANCHMSA-N
MW429.59 g/mol
LogP3.57
Rot. Bonds7

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

N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide (PubChem CID 30217444) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
PubChem CID30217444
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
SMILESCC1CCN(c2ccc([C@@H](C)NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-18-13-15-25(16-14-18)21-11-9-20(10-12-21)19(2)24-23(27)17-26(30(3,28)29)22-7-5-4-6-8-22/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1
InChIKeyHVQIXMGISIXOAV-LJQANCHMSA-N
XLogP3.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.57
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-(3-fluoro-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897921
2-(3-acetyl-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43898524
2-(4-ethoxy-N-methylsulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43895634
2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 40633950
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43897652
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 100736246
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43894049
2-(N-(4-methylphenyl)sulfonylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893613
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893208
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43898723
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 43895333
2-[4-(4-methylpiperidin-1-yl)-N-methylsulfonylanilino]-N-propylacetamide
CID 113156330

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide (CID 30217444) is N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide is CC1CCN(c2ccc([C@@H](C)NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide?
The InChIKey is HVQIXMGISIXOAV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-13-15-25(16-14-18)21-11-9-20(10-12-21)19(2)24-23(27)17-26(30(3,28)29)22-7-5-4-6-8-22/h4-12,18-19H,13-17H2,1-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide?
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30217444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).