2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide

C19H30ClN3O3S — CID 100727602

IUPAC2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)C1
InChIInChI=1S/C19H30ClN3O3S/c1-16-7-5-11-22(13-16)12-6-10-21-19(24)15-23(27(2,25)26)14-17-8-3-4-9-18(17)20/h3-4,8-9,16H,5-7,10-15H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyOTECAHSBUCQRSY-MRXNPFEDSA-N
MW415.99 g/mol
LogP2.34
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide

2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 100727602) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
PubChem CID100727602
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)C1
InChIInChI=1S/C19H30ClN3O3S/c1-16-7-5-11-22(13-16)12-6-10-21-19(24)15-23(27(2,25)26)14-17-8-3-4-9-18(17)20/h3-4,8-9,16H,5-7,10-15H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyOTECAHSBUCQRSY-MRXNPFEDSA-N
XLogP2.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 94119841
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(3-morpholin-4-ylpropyl)acetamide
CID 100563046
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124748989
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 100736246
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781
2-chloro-4-[methyl(methylsulfonyl)amino]-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 53278155
1-(benzenesulfonyl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 133167065
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 100768080
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
2-chloro-N-[3-[4-(3-methylpiperidin-1-yl)butylamino]-3-oxo-1-phenylpropyl]benzamide
CID 60516198
2-(diethylsulfamoyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 95351505

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (CID 100727602) is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is C[C@@H]1CCCN(CCCNC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)C1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The InChIKey is OTECAHSBUCQRSY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30ClN3O3S/c1-16-7-5-11-22(13-16)12-6-10-21-19(24)15-23(27(2,25)26)14-17-8-3-4-9-18(17)20/h3-4,8-9,16H,5-7,10-15H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 415.99 g/mol, XLogP of 2.34, 9 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-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 100727602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).