N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide

C16H21N5O2S — CID 3234071

IUPACN-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1
InChIInChI=1S/C16H21N5O2S/c1-20-8-10-21(11-9-20)15-6-7-17-16(18-15)13-4-3-5-14(12-13)19-24(2,22)23/h3-7,12,19H,8-11H2,1-2H3
InChIKeyDJNILIVSIUPKPD-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.27
Rot. Bonds4

About N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide

N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide (PubChem CID 3234071) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide
PubChem CID3234071
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC NameN-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide
SMILESCN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1
InChIInChI=1S/C16H21N5O2S/c1-20-8-10-21(11-9-20)15-6-7-17-16(18-15)13-4-3-5-14(12-13)19-24(2,22)23/h3-7,12,19H,8-11H2,1-2H3
InChIKeyDJNILIVSIUPKPD-UHFFFAOYSA-N
XLogP1.27
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide (CID 3234071) is N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide is CN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1.
What is the InChIKey of N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide?
The InChIKey is DJNILIVSIUPKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20-8-10-21(11-9-20)15-6-7-17-16(18-15)13-4-3-5-14(12-13)19-24(2,22)23/h3-7,12,19H,8-11H2,1-2H3.
What are the key properties of N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide?
N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3234071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).