4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

C24H28FN3O7S — CID 67849262

IUPAC4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1c(F)cccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OC[C@@H](O)CO
InChIInChI=1S/C24H28FN3O7S/c1-24(2,3)15-8-10-17(11-9-15)36(31,32)28-22-21(23(27-14-26-22)34-13-16(30)12-29)35-19-7-5-6-18(25)20(19)33-4/h5-11,14,16,29-30H,12-13H2,1-4H3,(H,26,27,28)/t16-/m0/s1
InChIKeyWJJQRGHVEMSNIT-INIZCTEOSA-N
MW521.57 g/mol
LogP3.25
Rot. Bonds10

About 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 67849262) has the molecular formula C24H28FN3O7S and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID67849262
Molecular FormulaC24H28FN3O7S
Molecular Weight521.57 g/mol
Exact Mass521.16
IUPAC Name4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1c(F)cccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OC[C@@H](O)CO
InChIInChI=1S/C24H28FN3O7S/c1-24(2,3)15-8-10-17(11-9-15)36(31,32)28-22-21(23(27-14-26-22)34-13-16(30)12-29)35-19-7-5-6-18(25)20(19)33-4/h5-11,14,16,29-30H,12-13H2,1-4H3,(H,26,27,28)/t16-/m0/s1
InChIKeyWJJQRGHVEMSNIT-INIZCTEOSA-N
XLogP3.25
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide (CID 67849262) is 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is COc1c(F)cccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OC[C@@H](O)CO.
What is the InChIKey of 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is WJJQRGHVEMSNIT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28FN3O7S/c1-24(2,3)15-8-10-17(11-9-15)36(31,32)28-22-21(23(27-14-26-22)34-13-16(30)12-29)35-19-7-5-6-18(25)20(19)33-4/h5-11,14,16,29-30H,12-13H2,1-4H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 521.57 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[(2S)-2,3-dihydroxypropoxy]-5-(3-fluoro-2-methoxyphenoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 67849262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).