N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide

C21H24N4O3S — CID 68913394

IUPACN-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1-c1cc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)ncn1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)25-29(26,27)16-9-7-8-15(12-16)24-20-13-18(22-14-23-20)17-10-5-6-11-19(17)28-4/h5-14,25H,1-4H3,(H,22,23,24)
InChIKeyIUUDPPMQHPRPJR-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.97
Rot. Bonds6

About N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 68913394) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID68913394
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccccc1-c1cc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)ncn1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)25-29(26,27)16-9-7-8-15(12-16)24-20-13-18(22-14-23-20)17-10-5-6-11-19(17)28-4/h5-14,25H,1-4H3,(H,22,23,24)
InChIKeyIUUDPPMQHPRPJR-UHFFFAOYSA-N
XLogP3.97
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146
2,6-dichloro-N-[[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]benzenesulfonamide
CID 53257344
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
N-(2-methoxyphenyl)-3-[[6-(3-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25017279
[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
CID 174930706
N-[3-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609910
4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
CID 68910908
[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 73335147
N-butyl-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 69178153
N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 68913809
methyl 2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoate
CID 144580770
2-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzaldehyde
CID 158811665

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 68913394) is N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide is COc1ccccc1-c1cc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)ncn1.
What is the InChIKey of N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is IUUDPPMQHPRPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)25-29(26,27)16-9-7-8-15(12-16)24-20-13-18(22-14-23-20)17-10-5-6-11-19(17)28-4/h5-14,25H,1-4H3,(H,22,23,24).
What are the key properties of N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68913394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).