2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide

C22H30ClN3O3S — CID 133210611

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30ClN3O3S/c1-6-25(7-2)20-12-9-18(10-13-20)15-24-22(27)17(4)26(30(5,28)29)21-14-19(23)11-8-16(21)3/h8-14,17H,6-7,15H2,1-5H3,(H,24,27)
InChIKeyPGGVLZAUDDWUKS-UHFFFAOYSA-N
MW452.02 g/mol
LogP3.97
Rot. Bonds9

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide (PubChem CID 133210611) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
PubChem CID133210611
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide
SMILESCCN(CC)c1ccc(CNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30ClN3O3S/c1-6-25(7-2)20-12-9-18(10-13-20)15-24-22(27)17(4)26(30(5,28)29)21-14-19(23)11-8-16(21)3/h8-14,17H,6-7,15H2,1-5H3,(H,24,27)
InChIKeyPGGVLZAUDDWUKS-UHFFFAOYSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 133161030
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218795
(2R)-N-[[4-(diethylamino)phenyl]methyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100660301
N-[[4-(diethylamino)phenyl]methyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133228197
N-[[4-(diethylamino)phenyl]methyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133187050
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53281583
(2R)-N-benzyl-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 124561170
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 132671749
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(N-methylanilino)propyl]propanamide
CID 132671407

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide (CID 133210611) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide is CCN(CC)c1ccc(CNC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide?
The InChIKey is PGGVLZAUDDWUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S/c1-6-25(7-2)20-12-9-18(10-13-20)15-24-22(27)17(4)26(30(5,28)29)21-14-19(23)11-8-16(21)3/h8-14,17H,6-7,15H2,1-5H3,(H,24,27).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide has a molecular weight of 452.02 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[4-(diethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 133210611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).