2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C20H23Cl2N3O3S — CID 133166758

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O3S/c1-14(25(29(2,27)28)17-9-10-18(21)19(22)13-17)20(26)23-15-5-7-16(8-6-15)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)
InChIKeyUAZDEAJXFOSXKE-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.39
Rot. Bonds6

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 133166758) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID133166758
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O3S/c1-14(25(29(2,27)28)17-9-10-18(21)19(22)13-17)20(26)23-15-5-7-16(8-6-15)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)
InChIKeyUAZDEAJXFOSXKE-UHFFFAOYSA-N
XLogP4.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.39
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

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100503371
N-(4-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666721
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502277
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
N-(2-chlorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)propanamide
CID 132666717
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 133166758) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is CC(C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is UAZDEAJXFOSXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-14(25(29(2,27)28)17-9-10-18(21)19(22)13-17)20(26)23-15-5-7-16(8-6-15)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 456.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 133166758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).