N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid

C48H44N10O7S2 — CID 162026814

IUPACN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cccc(C(=O)O)c1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H21N5O3S.C16H15N5.C8H8O4S/c1-16-8-9-19(27-23(30)17-5-3-7-20(13-17)33(2,31)32)14-22(16)29-24-26-12-10-21(28-24)18-6-4-11-25-15-18;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h3-15H,1-2H3,(H,27,30)(H,26,28,29);2-10H,17H2,1H3,(H,19,20,21);2-5H,1H3,(H,9,10)
InChIKeyYVMKZXKRHXFTOD-UHFFFAOYSA-N
MW937.08 g/mol
LogP8.21
Rot. Bonds11

About N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid (PubChem CID 162026814) has the molecular formula C48H44N10O7S2 and a molecular weight of 937.08 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid
PubChem CID162026814
Molecular FormulaC48H44N10O7S2
Molecular Weight937.08 g/mol
Exact Mass936.28
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cccc(C(=O)O)c1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H21N5O3S.C16H15N5.C8H8O4S/c1-16-8-9-19(27-23(30)17-5-3-7-20(13-17)33(2,31)32)14-22(16)29-24-26-12-10-21(28-24)18-6-4-11-25-15-18;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h3-15H,1-2H3,(H,27,30)(H,26,28,29);2-10H,17H2,1H3,(H,19,20,21);2-5H,1H3,(H,9,10)
InChIKeyYVMKZXKRHXFTOD-UHFFFAOYSA-N
XLogP8.21
TPSA262.10 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.08
LogP ≤ 58.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid (CID 162026814) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cccc(C(=O)O)c1.Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid?
The InChIKey is YVMKZXKRHXFTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S.C16H15N5.C8H8O4S/c1-16-8-9-19(27-23(30)17-5-3-7-20(13-17)33(2,31)32)14-22(16)29-24-26-12-10-21(28-24)18-6-4-11-25-15-18;1-11-4-5-13(17)9-15(11)21-16-19-8-6-14(20-16)12-3-2-7-18-10-12;1-13(11,12)7-4-2-3-6(5-7)8(9)10/h3-15H,1-2H3,(H,27,30)(H,26,28,29);2-10H,17H2,1H3,(H,19,20,21);2-5H,1H3,(H,9,10).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid?
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid has a molecular weight of 937.08 g/mol, XLogP of 8.21, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-methylsulfonylbenzamide;4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine;3-methylsulfonylbenzoic acid is sourced from PubChem (CID 162026814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).