2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide

C20H25ClFN3O3S — CID 46111167

IUPAC2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
SMILESCCCN(Cc1cc(NC(=O)CCl)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H25ClFN3O3S/c1-4-11-25(29(27,28)18-8-5-16(22)6-9-18)14-15-12-17(23-20(26)13-21)7-10-19(15)24(2)3/h5-10,12H,4,11,13-14H2,1-3H3,(H,23,26)
InChIKeyZADLBDLBRQCLHM-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.67
Rot. Bonds9

About 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide

2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide (PubChem CID 46111167) has the molecular formula C20H25ClFN3O3S and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
PubChem CID46111167
Molecular FormulaC20H25ClFN3O3S
Molecular Weight441.96 g/mol
Exact Mass441.13
IUPAC Name2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
SMILESCCCN(Cc1cc(NC(=O)CCl)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H25ClFN3O3S/c1-4-11-25(29(27,28)18-8-5-16(22)6-9-18)14-15-12-17(23-20(26)13-21)7-10-19(15)24(2)3/h5-10,12H,4,11,13-14H2,1-3H3,(H,23,26)
InChIKeyZADLBDLBRQCLHM-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
CID 83283202
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
CID 46111096
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93129109
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-methylbutanamide
CID 93128833
2-[(4-fluorophenyl)sulfonyl-propylamino]-N-propylacetamide
CID 60627428
2-chloro-N-[4-(4-fluorophenyl)sulfonylphenyl]acetamide
CID 3410124

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide (CID 46111167) is 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide is CCCN(Cc1cc(NC(=O)CCl)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide?
The InChIKey is ZADLBDLBRQCLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S/c1-4-11-25(29(27,28)18-8-5-16(22)6-9-18)14-15-12-17(23-20(26)13-21)7-10-19(15)24(2)3/h5-10,12H,4,11,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide?
2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide has a molecular weight of 441.96 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 46111167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).