N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide

C19H20BrF4N3O4S — CID 143564105

IUPACN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide
SMILESCn1cc(NS(=O)C2(CC(O)CO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O
InChIInChI=1S/C19H20BrF4N3O4S/c1-27-8-14(26-32(31)18(4-5-18)7-11(29)9-28)16(15(17(27)30)19(22,23)24)25-13-3-2-10(20)6-12(13)21/h2-3,6,8,11,25-26,28-29H,4-5,7,9H2,1H3
InChIKeyHHHXPLKSUMOWAU-UHFFFAOYSA-N
MW542.35 g/mol
LogP3.40
Rot. Bonds8

About N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide

N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide (PubChem CID 143564105) has the molecular formula C19H20BrF4N3O4S and a molecular weight of 542.35 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide
PubChem CID143564105
Molecular FormulaC19H20BrF4N3O4S
Molecular Weight542.35 g/mol
Exact Mass541.03
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide
SMILESCn1cc(NS(=O)C2(CC(O)CO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O
InChIInChI=1S/C19H20BrF4N3O4S/c1-27-8-14(26-32(31)18(4-5-18)7-11(29)9-28)16(15(17(27)30)19(22,23)24)25-13-3-2-10(20)6-12(13)21/h2-3,6,8,11,25-26,28-29H,4-5,7,9H2,1H3
InChIKeyHHHXPLKSUMOWAU-UHFFFAOYSA-N
XLogP3.40
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.35
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide (CID 143564105) is N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide is Cn1cc(NS(=O)C2(CC(O)CO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide?
The InChIKey is HHHXPLKSUMOWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF4N3O4S/c1-27-8-14(26-32(31)18(4-5-18)7-11(29)9-28)16(15(17(27)30)19(22,23)24)25-13-3-2-10(20)6-12(13)21/h2-3,6,8,11,25-26,28-29H,4-5,7,9H2,1H3.
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide?
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide has a molecular weight of 542.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide is sourced from PubChem (CID 143564105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).