(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C21H26ClN3O3S — CID 125075079

IUPAC(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26ClN3O3S/c1-15-6-7-17(22)14-20(15)25(29(3,27)28)16(2)21(26)23-18-8-10-19(11-9-18)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyYAYYPONHYLFSML-MRXNPFEDSA-N
MW435.98 g/mol
LogP4.04
Rot. Bonds6

About (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 125075079) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID125075079
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H26ClN3O3S/c1-15-6-7-17(22)14-20(15)25(29(3,27)28)16(2)21(26)23-18-8-10-19(11-9-18)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyYAYYPONHYLFSML-MRXNPFEDSA-N
XLogP4.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.04
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

(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520391
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100503371
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882
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
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 41466602

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 125075079) is (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is YAYYPONHYLFSML-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-15-6-7-17(22)14-20(15)25(29(3,27)28)16(2)21(26)23-18-8-10-19(11-9-18)24-12-4-5-13-24/h6-11,14,16H,4-5,12-13H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 435.98 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 125075079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).