3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide

C24H22N4O3S — CID 163247404

IUPAC3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccccc1Oc1cc(-c2ccccc2C)nc(NS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C24H22N4O3S/c1-16-8-3-5-12-20(16)21-15-23(31-22-13-6-4-9-17(22)2)27-24(26-21)28-32(29,30)19-11-7-10-18(25)14-19/h3-15H,25H2,1-2H3,(H,26,27,28)
InChIKeyMTEQECQIDUDBHF-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.94
Rot. Bonds6

About 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 163247404) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
PubChem CID163247404
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccccc1Oc1cc(-c2ccccc2C)nc(NS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C24H22N4O3S/c1-16-8-3-5-12-20(16)21-15-23(31-22-13-6-4-9-17(22)2)27-24(26-21)28-32(29,30)19-11-7-10-18(25)14-19/h3-15H,25H2,1-2H3,(H,26,27,28)
InChIKeyMTEQECQIDUDBHF-UHFFFAOYSA-N
XLogP4.94
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170397168
3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259
3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247457
3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
CID 163246934
3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247280
3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide
CID 170417979
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
CID 163248006
methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
CID 163246970
N-[4-(2-hydroxyphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394424
3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393218

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 163247404) is 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide is Cc1ccccc1Oc1cc(-c2ccccc2C)nc(NS(=O)(=O)c2cccc(N)c2)n1.
What is the InChIKey of 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is MTEQECQIDUDBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16-8-3-5-12-20(16)21-15-23(31-22-13-6-4-9-17(22)2)27-24(26-21)28-32(29,30)19-11-7-10-18(25)14-19/h3-15H,25H2,1-2H3,(H,26,27,28).
What are the key properties of 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide?
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163247404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).