3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C27H22N4O2S — CID 90836340

IUPAC3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N(c3ccncn3)c3cccc4ccccc34)cc2)c1
InChIInChI=1S/C27H22N4O2S/c1-20-6-4-9-24(18-20)34(32,33)30-22-12-14-23(15-13-22)31(27-16-17-28-19-29-27)26-11-5-8-21-7-2-3-10-25(21)26/h2-19,30H,1H3
InChIKeyYTFOBOXEQLOENT-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.21
Rot. Bonds6

About 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide

3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 90836340) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID90836340
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N(c3ccncn3)c3cccc4ccccc34)cc2)c1
InChIInChI=1S/C27H22N4O2S/c1-20-6-4-9-24(18-20)34(32,33)30-22-12-14-23(15-13-22)31(27-16-17-28-19-29-27)26-11-5-8-21-7-2-3-10-25(21)26/h2-19,30H,1H3
InChIKeyYTFOBOXEQLOENT-UHFFFAOYSA-N
XLogP6.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide 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

3-methyl-N-[4-[methyl(2-pyridin-4-ylethyl)amino]phenyl]benzenesulfonamide
CID 112983762
N-[4-[cyclopenta[c]pyran-6-yl(pyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide
CID 91465606
3-methyl-N-(4-pyridin-4-yloxyphenyl)benzenesulfonamide
CID 47088040
1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073687
3-methyl-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
CID 113094332
N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
CID 112988717
N-[6-(N-ethyl-3-methylanilino)-3-pyridinyl]benzenesulfonamide
CID 113023014
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000
4-[(3-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 21052319
N-(4-imidazol-1-ylphenyl)-3-methylbenzenesulfonamide
CID 3768573
3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 90836340) is 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(N(c3ccncn3)c3cccc4ccccc34)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is YTFOBOXEQLOENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-20-6-4-9-24(18-20)34(32,33)30-22-12-14-23(15-13-22)31(27-16-17-28-19-29-27)26-11-5-8-21-7-2-3-10-25(21)26/h2-19,30H,1H3.
What are the key properties of 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 466.57 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 90836340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).