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

C21H25Cl2N3O3S — CID 133166888

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H25Cl2N3O3S/c1-15(26(30(2,28)29)18-10-11-19(22)20(23)14-18)21(27)24-16-6-8-17(9-7-16)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,27)
InChIKeyDSPBFZWRNRNLIW-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.78
Rot. Bonds6

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

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 133166888) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID133166888
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H25Cl2N3O3S/c1-15(26(30(2,28)29)18-10-11-19(22)20(23)14-18)21(27)24-16-6-8-17(9-7-16)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,27)
InChIKeyDSPBFZWRNRNLIW-UHFFFAOYSA-N
XLogP4.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.78
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-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100523475
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(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
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502277
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520764
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide (CID 133166888) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide is CC(C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is DSPBFZWRNRNLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-15(26(30(2,28)29)18-10-11-19(22)20(23)14-18)21(27)24-16-6-8-17(9-7-16)25-12-4-3-5-13-25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,27).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 470.42 g/mol, XLogP of 4.78, 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-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 133166888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).