N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide

C18H22ClN3O3S — CID 113145747

IUPACN-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide
SMILESCN(C)c1ccc(N(CCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C18H22ClN3O3S/c1-21(2)14-8-10-15(11-9-14)22(26(3,24)25)13-12-18(23)20-17-7-5-4-6-16(17)19/h4-11H,12-13H2,1-3H3,(H,20,23)
InChIKeyJIBHCXOKVRIFRB-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.20
Rot. Bonds7

About N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide

N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide (PubChem CID 113145747) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide
PubChem CID113145747
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide
SMILESCN(C)c1ccc(N(CCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C18H22ClN3O3S/c1-21(2)14-8-10-15(11-9-14)22(26(3,24)25)13-12-18(23)20-17-7-5-4-6-16(17)19/h4-11H,12-13H2,1-3H3,(H,20,23)
InChIKeyJIBHCXOKVRIFRB-UHFFFAOYSA-N
XLogP3.20
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-(2-chlorophenyl)butanamide
CID 9173147
N-(3-chloro-2-methylphenyl)-3-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 113142859
3-[4-(dimethylamino)-N-methylsulfonylanilino]-N-(2,5-dimethylphenyl)propanamide
CID 113145737
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
4-(4-chloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 9173695
N-(4-chloro-2-methylphenyl)-3-(N-methylsulfonylanilino)propanamide
CID 113141532
N-[4-(dimethylamino)phenyl]-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141712
2-[N-acetyl-4-(dimethylamino)anilino]-N-(2-chlorophenyl)acetamide
CID 113176752
3-(4-methyl-N-methylsulfonylanilino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 113141978
methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62012452
N-(2-cyanophenyl)-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144770
N-(2-chlorophenyl)-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130762

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide (CID 113145747) is N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide is CN(C)c1ccc(N(CCC(=O)Nc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide?
The InChIKey is JIBHCXOKVRIFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-21(2)14-8-10-15(11-9-14)22(26(3,24)25)13-12-18(23)20-17-7-5-4-6-16(17)19/h4-11H,12-13H2,1-3H3,(H,20,23).
What are the key properties of N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide?
N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide has a molecular weight of 395.91 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[4-(dimethylamino)-N-methylsulfonylanilino]propanamide is sourced from PubChem (CID 113145747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).