N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide

C18H18N4O2S — CID 3233258

IUPACN-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIInChI=1S/C18H18N4O2S/c1-25(23,24)22-16-9-5-8-15(10-16)17-12-19-13-21-18(17)20-11-14-6-3-2-4-7-14/h2-10,12-13,22H,11H2,1H3,(H,19,20,21)
InChIKeyZLQYZARNDOBIQY-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.13
Rot. Bonds6

About N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide

N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 3233258) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID3233258
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cncnc2NCc2ccccc2)c1
InChIInChI=1S/C18H18N4O2S/c1-25(23,24)22-16-9-5-8-15(10-16)17-12-19-13-21-18(17)20-11-14-6-3-2-4-7-14/h2-10,12-13,22H,11H2,1H3,(H,19,20,21)
InChIKeyZLQYZARNDOBIQY-UHFFFAOYSA-N
XLogP3.13
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Urea isostere 1
CID 5329816
US10450297, Example 50
CID 57584772
Urea deriv. 30
CID 5329836
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
Urea isostere 13
CID 5329819
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 26
CID 5329832
Urea deriv. 27
CID 5329833
Urea deriv. 29
CID 5329835
Urea deriv. 31
CID 5329837
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide (CID 3233258) is N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cncnc2NCc2ccccc2)c1.
What is the InChIKey of N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is ZLQYZARNDOBIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-25(23,24)22-16-9-5-8-15(10-16)17-12-19-13-21-18(17)20-11-14-6-3-2-4-7-14/h2-10,12-13,22H,11H2,1H3,(H,19,20,21).
What are the key properties of N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 354.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzylamino)pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3233258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).