(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C20H34N4O3S — CID 92764890

IUPAC(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCc1ccc(C)c(N([C@@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c1
InChIInChI=1S/C20H34N4O3S/c1-16-7-8-17(2)19(15-16)24(28(5,26)27)18(3)20(25)21-9-6-10-23-13-11-22(4)12-14-23/h7-8,15,18H,6,9-14H2,1-5H3,(H,21,25)/t18-/m0/s1
InChIKeyJSCMKKYHDHERAJ-SFHVURJKSA-N
MW410.58 g/mol
LogP1.21
Rot. Bonds8

About (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 92764890) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID92764890
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Name(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCc1ccc(C)c(N([C@@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c1
InChIInChI=1S/C20H34N4O3S/c1-16-7-8-17(2)19(15-16)24(28(5,26)27)18(3)20(25)21-9-6-10-23-13-11-22(4)12-14-23/h7-8,15,18H,6,9-14H2,1-5H3,(H,21,25)/t18-/m0/s1
InChIKeyJSCMKKYHDHERAJ-SFHVURJKSA-N
XLogP1.21
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)propanamide
CID 19061986
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166200
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 92764440
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 92764926
N-(cyclohexen-1-ylmethyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 133229341
N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 95118984
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)propanamide
CID 132657785
(2R)-2-(2,4-dimethylphenoxy)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 99972762
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 125063438
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133244713
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 92764890) is (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is Cc1ccc(C)c(N([C@@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is JSCMKKYHDHERAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-16-7-8-17(2)19(15-16)24(28(5,26)27)18(3)20(25)21-9-6-10-23-13-11-22(4)12-14-23/h7-8,15,18H,6,9-14H2,1-5H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 410.58 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 92764890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).