N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide

C15H23ClN2O3S — CID 113139467

IUPACN-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
SMILESCCCCNC(=O)CCN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C15H23ClN2O3S/c1-3-4-10-17-15(19)9-11-18(22(2,20)21)12-13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyIOAJJWFNEYLPME-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.41
Rot. Bonds9

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

N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide (PubChem CID 113139467) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
PubChem CID113139467
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC NameN-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
SMILESCCCCNC(=O)CCN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C15H23ClN2O3S/c1-3-4-10-17-15(19)9-11-18(22(2,20)21)12-13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyIOAJJWFNEYLPME-UHFFFAOYSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.41
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

3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-pentylpropanamide
CID 113139502
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-propan-2-ylpropanamide
CID 113139464
N-[(4-chlorophenyl)methyl]-3-[methylsulfonyl(pyridin-4-ylmethyl)amino]propanamide
CID 113140036
2-(4-chlorophenyl)-N-[2-[methylsulfonyl(pentyl)amino]ethyl]acetamide
CID 113068320
3-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 113139495
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide
CID 113121920
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide?
The IUPAC name of N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide (CID 113139467) is N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide.
What is the SMILES notation for N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide?
The canonical SMILES for N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide is CCCCNC(=O)CCN(Cc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide?
The InChIKey is IOAJJWFNEYLPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-3-4-10-17-15(19)9-11-18(22(2,20)21)12-13-5-7-14(16)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide?
N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide has a molecular weight of 346.88 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide is sourced from PubChem (CID 113139467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).