3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide

C20H21ClN4O2S — CID 163246934

IUPAC3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N)c2)nc(Cl)c1C(C)C
InChIInChI=1S/C20H21ClN4O2S/c1-12(2)17-18(16-10-5-4-7-13(16)3)23-20(24-19(17)21)25-28(26,27)15-9-6-8-14(22)11-15/h4-12H,22H2,1-3H3,(H,23,24,25)
InChIKeyIYICSMZHEHBYLC-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.61
Rot. Bonds5

About 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide (PubChem CID 163246934) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
PubChem CID163246934
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N)c2)nc(Cl)c1C(C)C
InChIInChI=1S/C20H21ClN4O2S/c1-12(2)17-18(16-10-5-4-7-13(16)3)23-20(24-19(17)21)25-28(26,27)15-9-6-8-14(22)11-15/h4-12H,22H2,1-3H3,(H,23,24,25)
InChIKeyIYICSMZHEHBYLC-UHFFFAOYSA-N
XLogP4.61
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide (CID 163246934) is 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N)c2)nc(Cl)c1C(C)C.
What is the InChIKey of 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide?
The InChIKey is IYICSMZHEHBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-12(2)17-18(16-10-5-4-7-13(16)3)23-20(24-19(17)21)25-28(26,27)15-9-6-8-14(22)11-15/h4-12H,22H2,1-3H3,(H,23,24,25).
What are the key properties of 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide?
3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide has a molecular weight of 416.93 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163246934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).