3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide

C16H25ClN2O3S — CID 113139502

IUPAC3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C16H25ClN2O3S/c1-3-4-5-11-18-16(20)10-12-19(23(2,21)22)13-14-6-8-15(17)9-7-14/h6-9H,3-5,10-13H2,1-2H3,(H,18,20)
InChIKeyMVBYTORYCGAVLL-UHFFFAOYSA-N
MW360.91 g/mol
LogP2.80
Rot. Bonds10

About 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide

3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide (PubChem CID 113139502) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide
PubChem CID113139502
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C16H25ClN2O3S/c1-3-4-5-11-18-16(20)10-12-19(23(2,21)22)13-14-6-8-15(17)9-7-14/h6-9H,3-5,10-13H2,1-2H3,(H,18,20)
InChIKeyMVBYTORYCGAVLL-UHFFFAOYSA-N
XLogP2.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139467
2-(4-chlorophenyl)-N-[2-[methylsulfonyl(pentyl)amino]ethyl]acetamide
CID 113068320
N-[(4-chlorophenyl)methyl]-3-[methylsulfonyl(pyridin-4-ylmethyl)amino]propanamide
CID 113140036
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-propan-2-ylpropanamide
CID 113139464
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113139495
3-(2,6-dichloro-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113146595
N-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138109
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]methanesulfonamide
CID 113067090
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748
3-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
CID 113139337
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113067077
N-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]ethyl]-2-thiophen-2-ylacetamide
CID 113067070

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide (CID 113139502) is 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide is CCCCCNC(=O)CCN(Cc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide?
The InChIKey is MVBYTORYCGAVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O3S/c1-3-4-5-11-18-16(20)10-12-19(23(2,21)22)13-14-6-8-15(17)9-7-14/h6-9H,3-5,10-13H2,1-2H3,(H,18,20).
What are the key properties of 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide?
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide has a molecular weight of 360.91 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide is sourced from PubChem (CID 113139502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).