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

C18H21ClN2O3S — CID 113138932

IUPACN-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide
SMILESCc1cccc(CN(CCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21ClN2O3S/c1-14-4-3-5-15(12-14)13-21(25(2,23)24)11-10-18(22)20-17-8-6-16(19)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyISOKKFDQANITOG-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.44
Rot. Bonds7

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

N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide (PubChem CID 113138932) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide
PubChem CID113138932
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC NameN-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide
SMILESCc1cccc(CN(CCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21ClN2O3S/c1-14-4-3-5-15(12-14)13-21(25(2,23)24)11-10-18(22)20-17-8-6-16(19)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyISOKKFDQANITOG-UHFFFAOYSA-N
XLogP3.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl-methylsulfonylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 113150711
N-[(4-methylphenyl)methyl]-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138877
3-[benzyl(methylsulfonyl)amino]-N-(4-ethylphenyl)propanamide
CID 113138683
3-[benzyl(methylsulfonyl)amino]-N-(4-fluorophenyl)propanamide
CID 113138694
N-[2-[(3-methylphenyl)methyl-methylsulfonylamino]ethyl]-2-phenylacetamide
CID 113066708
N-(3-methylphenyl)-3-[(2-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138800
N-[2-[(3-methylphenyl)methyl-methylsulfonylamino]ethyl]-3-phenylpropanamide
CID 113066712
N-(4-ethoxyphenyl)-2-[(3-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150734
N-(3-methoxypropyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138863
3-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)propanamide
CID 113144145
N-(4-chlorophenyl)-3-[2-(4-fluorophenyl)ethyl-methylsulfonylamino]propanamide
CID 113140376
N-(3-acetylphenyl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138717

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide (CID 113138932) is N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide is Cc1cccc(CN(CCC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide?
The InChIKey is ISOKKFDQANITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-14-4-3-5-15(12-14)13-21(25(2,23)24)11-10-18(22)20-17-8-6-16(19)7-9-17/h3-9,12H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide?
N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide has a molecular weight of 380.90 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(3-methylphenyl)methyl-methylsulfonylamino]propanamide is sourced from PubChem (CID 113138932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).