2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide

C23H31N3O3S — CID 133166814

IUPAC2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCc1ccc(C)c(N(C(C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H31N3O3S/c1-17-8-9-18(2)22(16-17)26(30(4,28)29)19(3)23(27)24-20-10-12-21(13-11-20)25-14-6-5-7-15-25/h8-13,16,19H,5-7,14-15H2,1-4H3,(H,24,27)
InChIKeyNGJYQKYOCQYCQJ-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.09
Rot. Bonds6

About 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 133166814) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID133166814
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCc1ccc(C)c(N(C(C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H31N3O3S/c1-17-8-9-18(2)22(16-17)26(30(4,28)29)19(3)23(27)24-20-10-12-21(13-11-20)25-14-6-5-7-15-25/h8-13,16,19H,5-7,14-15H2,1-4H3,(H,24,27)
InChIKeyNGJYQKYOCQYCQJ-UHFFFAOYSA-N
XLogP4.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.09
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-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520380
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 125075079
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
2-(4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166804
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100502761
(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)propanamide
CID 100520391
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882
(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-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166888
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166758
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 99971315

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide (CID 133166814) is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide is Cc1ccc(C)c(N(C(C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is NGJYQKYOCQYCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-8-9-18(2)22(16-17)26(30(4,28)29)19(3)23(27)24-20-10-12-21(13-11-20)25-14-6-5-7-15-25/h8-13,16,19H,5-7,14-15H2,1-4H3,(H,24,27).
What are the key properties of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide?
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 429.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 133166814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).