(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C20H23Cl2N3O3S — CID 100503371

IUPAC(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O3S/c1-14(25(29(2,27)28)19-13-15(21)5-10-18(19)22)20(26)23-16-6-8-17(9-7-16)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyXRASQGTYUJUSAK-AWEZNQCLSA-N
MW456.40 g/mol
LogP4.39
Rot. Bonds6

About (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 100503371) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID100503371
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C20H23Cl2N3O3S/c1-14(25(29(2,27)28)19-13-15(21)5-10-18(19)22)20(26)23-16-6-8-17(9-7-16)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyXRASQGTYUJUSAK-AWEZNQCLSA-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

(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520391
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
CID 124561236
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
(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)-N-(3-bromophenyl)-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 42554746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 100503371) is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is XRASQGTYUJUSAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-14(25(29(2,27)28)19-13-15(21)5-10-18(19)22)20(26)23-16-6-8-17(9-7-16)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2S)-2-(2,5-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 (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 100503371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).