2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid

C22H24N4O5S — CID 70976962

IUPAC2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1
InChIInChI=1S/C22H24N4O5S/c1-14(16-6-5-9-19(11-16)32(29,30)23-13-22(27)28)24-21-12-20(25-15(2)26-21)17-7-4-8-18(10-17)31-3/h4-12,14,23H,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyTWCYBUGIBYNJEM-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.00
Rot. Bonds9

About 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid

2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid (PubChem CID 70976962) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
PubChem CID70976962
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1
InChIInChI=1S/C22H24N4O5S/c1-14(16-6-5-9-19(11-16)32(29,30)23-13-22(27)28)24-21-12-20(25-15(2)26-21)17-7-4-8-18(10-17)31-3/h4-12,14,23H,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyTWCYBUGIBYNJEM-UHFFFAOYSA-N
XLogP3.00
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid with MolForge

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Related Compounds

Glpg-0187
CID 53340771
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
2-ethyl-6-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11646256
(2S)-2-[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-ylamino]-3-(4-methoxy-phenyl)-propionic acid
CID 53319215
2-[[6-[[(4-Tert-butylphenyl)methyl-(4-methoxyphenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815427
N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44526894
3-[[4-(3-Methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 137654966
3-[[4-[(3-Methoxyphenyl)methylamino]quinazolin-2-yl]amino]benzenesulfonamide
CID 155522946
[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-(3-phenyl-propyl)-amine
CID 53321836
US9670214, Table 16.5
CID 58560883
3-[1-[[6-(2-Chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 70977078

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid (CID 70976962) is 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid is COc1cccc(-c2cc(NC(C)c3cccc(S(=O)(=O)NCC(=O)O)c3)nc(C)n2)c1.
What is the InChIKey of 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is TWCYBUGIBYNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14(16-6-5-9-19(11-16)32(29,30)23-13-22(27)28)24-21-12-20(25-15(2)26-21)17-7-4-8-18(10-17)31-3/h4-12,14,23H,13H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid?
2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 456.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 70976962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).