3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide

C20H22N4O3S — CID 170417979

IUPAC3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide
SMILESCOc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(CN)c2)n1
InChIInChI=1S/C20H22N4O3S/c1-13-6-4-7-14(2)19(13)17-11-18(27-3)23-20(22-17)24-28(25,26)16-9-5-8-15(10-16)12-21/h4-11H,12,21H2,1-3H3,(H,22,23,24)
InChIKeyVNGVFMNCMGDAGW-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.03
Rot. Bonds6

About 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide

3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide (PubChem CID 170417979) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide
PubChem CID170417979
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide
SMILESCOc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(CN)c2)n1
InChIInChI=1S/C20H22N4O3S/c1-13-6-4-7-14(2)19(13)17-11-18(27-3)23-20(22-17)24-28(25,26)16-9-5-8-15(10-16)12-21/h4-11H,12,21H2,1-3H3,(H,22,23,24)
InChIKeyVNGVFMNCMGDAGW-UHFFFAOYSA-N
XLogP3.03
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide (CID 170417979) is 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide is COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(CN)c2)n1.
What is the InChIKey of 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide?
The InChIKey is VNGVFMNCMGDAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-6-4-7-14(2)19(13)17-11-18(27-3)23-20(22-17)24-28(25,26)16-9-5-8-15(10-16)12-21/h4-11H,12,21H2,1-3H3,(H,22,23,24).
What are the key properties of 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide?
3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170417979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).