3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide

C18H16N4O3S — CID 59588181

IUPAC3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1
InChIInChI=1S/C18H16N4O3S/c1-26(24,25)15-7-5-12(6-8-15)16-9-10-20-18(22-16)21-14-4-2-3-13(11-14)17(19)23/h2-11H,1H3,(H2,19,23)(H,20,21,22)
InChIKeyWKEPLPIONCNGOW-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.39
Rot. Bonds5

About 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide

3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 59588181) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID59588181
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
SMILESCS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1
InChIInChI=1S/C18H16N4O3S/c1-26(24,25)15-7-5-12(6-8-15)16-9-10-20-18(22-16)21-14-4-2-3-13(11-14)17(19)23/h2-11H,1H3,(H2,19,23)(H,20,21,22)
InChIKeyWKEPLPIONCNGOW-UHFFFAOYSA-N
XLogP2.39
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate
CID 69235737
N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 59588218
4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 58599454
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588069
3-[[5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 59186169
propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
CID 19711154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide (CID 59588181) is 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide is CS(=O)(=O)c1ccc(-c2ccnc(Nc3cccc(C(N)=O)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is WKEPLPIONCNGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-26(24,25)15-7-5-12(6-8-15)16-9-10-20-18(22-16)21-14-4-2-3-13(11-14)17(19)23/h2-11H,1H3,(H2,19,23)(H,20,21,22).
What are the key properties of 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide?
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 368.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59588181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).