2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide

C20H27N5O2S — CID 55906148

IUPAC2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide
SMILESCc1ccc(C=CS(=O)(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H27N5O2S/c1-18-4-6-19(7-5-18)8-17-28(26,27)23-11-3-12-24-13-15-25(16-14-24)20-21-9-2-10-22-20/h2,4-10,17,23H,3,11-16H2,1H3
InChIKeyPWIGPAKQWHULOJ-UHFFFAOYSA-N
MW401.54 g/mol
LogP1.89
Rot. Bonds8

About 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide

2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide (PubChem CID 55906148) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide
PubChem CID55906148
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide
SMILESCc1ccc(C=CS(=O)(=O)NCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H27N5O2S/c1-18-4-6-19(7-5-18)8-17-28(26,27)23-11-3-12-24-13-15-25(16-14-24)20-21-9-2-10-22-20/h2,4-10,17,23H,3,11-16H2,1H3
InChIKeyPWIGPAKQWHULOJ-UHFFFAOYSA-N
XLogP1.89
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
(E)-2-phenyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]ethenesulfonamide
CID 34105825
2-(4-methylphenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39539907
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-sulfonamide
CID 37302509
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 60853273
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
3-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-sulfonamide
CID 46595882
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
CID 39540577
N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide
CID 118724852
(E)-2-(4-chlorophenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)ethenesulfonamide
CID 55906361
N-butyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazole-4-sulfonamide
CID 19438727

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide?
The IUPAC name of 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide (CID 55906148) is 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide is Cc1ccc(C=CS(=O)(=O)NCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide?
The InChIKey is PWIGPAKQWHULOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-18-4-6-19(7-5-18)8-17-28(26,27)23-11-3-12-24-13-15-25(16-14-24)20-21-9-2-10-22-20/h2,4-10,17,23H,3,11-16H2,1H3.
What are the key properties of 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide?
2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide has a molecular weight of 401.54 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide is sourced from PubChem (CID 55906148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).