(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C26H29N3O4S — CID 100502277

IUPAC(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H29N3O4S/c1-20(26(30)27-21-10-12-22(13-11-21)28-18-6-7-19-28)29(34(2,31)32)23-14-16-25(17-15-23)33-24-8-4-3-5-9-24/h3-5,8-17,20H,6-7,18-19H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyVJEOCHNLRAJNLA-HXUWFJFHSA-N
MW479.60 g/mol
LogP4.87
Rot. Bonds8

About (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 100502277) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID100502277
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H29N3O4S/c1-20(26(30)27-21-10-12-22(13-11-21)28-18-6-7-19-28)29(34(2,31)32)23-14-16-25(17-15-23)33-24-8-4-3-5-9-24/h3-5,8-17,20H,6-7,18-19H2,1-2H3,(H,27,30)/t20-/m1/s1
InChIKeyVJEOCHNLRAJNLA-HXUWFJFHSA-N
XLogP4.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
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)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 40976069
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882
N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 1077619
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-N-(4-phenoxyphenyl)methanesulfonamide
CID 2929151
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99130813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 100502277) is (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is VJEOCHNLRAJNLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-20(26(30)27-21-10-12-22(13-11-21)28-18-6-7-19-28)29(34(2,31)32)23-14-16-25(17-15-23)33-24-8-4-3-5-9-24/h3-5,8-17,20H,6-7,18-19H2,1-2H3,(H,27,30)/t20-/m1/s1.
What are the key properties of (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 479.60 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 100502277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).