N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

C19H17F3N4O4S — CID 58560883

IUPACN-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)30-15-5-3-14(4-6-15)26-18-11-17(23-12-24-18)13-1-7-16(8-2-13)31(28,29)25-9-10-27/h1-8,11-12,25,27H,9-10H2,(H,23,24,26)
InChIKeyLTJUZXVMFCCRAM-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.06
Rot. Bonds8

About N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 58560883) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID58560883
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC NameN-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)30-15-5-3-14(4-6-15)26-18-11-17(23-12-24-18)13-1-7-16(8-2-13)31(28,29)25-9-10-27/h1-8,11-12,25,27H,9-10H2,(H,23,24,26)
InChIKeyLTJUZXVMFCCRAM-UHFFFAOYSA-N
XLogP3.06
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (CID 58560883) is N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is O=S(=O)(NCCO)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is LTJUZXVMFCCRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c20-19(21,22)30-15-5-3-14(4-6-15)26-18-11-17(23-12-24-18)13-1-7-16(8-2-13)31(28,29)25-9-10-27/h1-8,11-12,25,27H,9-10H2,(H,23,24,26).
What are the key properties of N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 454.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 58560883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).