(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

C22H29N3O3S — CID 100502761

IUPAC(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H29N3O3S/c1-16-13-17(2)15-21(14-16)25(29(4,27)28)18(3)22(26)23-19-7-9-20(10-8-19)24-11-5-6-12-24/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyISHHLLRUTIWHQZ-SFHVURJKSA-N
MW415.56 g/mol
LogP3.70
Rot. Bonds6

About (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide

(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 100502761) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID100502761
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H29N3O3S/c1-16-13-17(2)15-21(14-16)25(29(4,27)28)18(3)22(26)23-19-7-9-20(10-8-19)24-11-5-6-12-24/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyISHHLLRUTIWHQZ-SFHVURJKSA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.70
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-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
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-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
N-(4-bromophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 3505121
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 2223843
(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
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100503371
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide (CID 100502761) is (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is ISHHLLRUTIWHQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-13-17(2)15-21(14-16)25(29(4,27)28)18(3)22(26)23-19-7-9-20(10-8-19)24-11-5-6-12-24/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide?
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 415.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 100502761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).