4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide

C15H16BrF3N4O5S — CID 58646442

IUPAC4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2cc(O)c(S(N)(=O)=O)c(C(F)(F)F)c2)ncc1Br
InChIInChI=1S/C15H16BrF3N4O5S/c1-6(24)7(2)28-13-10(16)5-21-14(23-13)22-8-3-9(15(17,18)19)12(11(25)4-8)29(20,26)27/h3-7,24-25H,1-2H3,(H2,20,26,27)(H,21,22,23)/t6-,7-/m1/s1
InChIKeyRKVWRALQTBHVOS-RNFRBKRXSA-N
MW501.28 g/mol
LogP2.50
Rot. Bonds6

About 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 58646442) has the molecular formula C15H16BrF3N4O5S and a molecular weight of 501.28 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide
PubChem CID58646442
Molecular FormulaC15H16BrF3N4O5S
Molecular Weight501.28 g/mol
Exact Mass500.00
IUPAC Name4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](O)[C@@H](C)Oc1nc(Nc2cc(O)c(S(N)(=O)=O)c(C(F)(F)F)c2)ncc1Br
InChIInChI=1S/C15H16BrF3N4O5S/c1-6(24)7(2)28-13-10(16)5-21-14(23-13)22-8-3-9(15(17,18)19)12(11(25)4-8)29(20,26)27/h3-7,24-25H,1-2H3,(H2,20,26,27)(H,21,22,23)/t6-,7-/m1/s1
InChIKeyRKVWRALQTBHVOS-RNFRBKRXSA-N
XLogP2.50
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646423
(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764108
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646403
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-6-(trifluoromethyl)benzenesulfonamide
CID 58646417
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
3-[2-[4-(cyclopropylsulfonimidoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 75114219
(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764060
4-[[5-bromo-4-[[(2R,3R)-3-hydroxy-1-methoxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-methoxy-N-methylidene-6-(trifluoromethyl)benzenesulfonamide
CID 162582525
5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide
CID 143207006
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-tert-butyl-6-methylbenzenesulfonamide
CID 58646455
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide (CID 58646442) is 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide is C[C@@H](O)[C@@H](C)Oc1nc(Nc2cc(O)c(S(N)(=O)=O)c(C(F)(F)F)c2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RKVWRALQTBHVOS-RNFRBKRXSA-N. The full InChI is InChI=1S/C15H16BrF3N4O5S/c1-6(24)7(2)28-13-10(16)5-21-14(23-13)22-8-3-9(15(17,18)19)12(11(25)4-8)29(20,26)27/h3-7,24-25H,1-2H3,(H2,20,26,27)(H,21,22,23)/t6-,7-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide?
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58646442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).