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

C19H20BrF4N3O5S — CID 58990830

IUPACN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O
InChIInChI=1S/C19H20BrF4N3O5S/c1-27-8-14(26-33(31,32)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
InChIKeyOJLFGMHXGMBXTN-UHFFFAOYSA-N
MW558.35 g/mol
LogP3.07
Rot. Bonds8

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

N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (PubChem CID 58990830) has the molecular formula C19H20BrF4N3O5S and a molecular weight of 558.35 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-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
PubChem CID58990830
Molecular FormulaC19H20BrF4N3O5S
Molecular Weight558.35 g/mol
Exact Mass557.02
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CC(O)CO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O
InChIInChI=1S/C19H20BrF4N3O5S/c1-27-8-14(26-33(31,32)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
InChIKeyOJLFGMHXGMBXTN-UHFFFAOYSA-N
XLogP3.07
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.35
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide (CID 58990830) is N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide.
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-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide is Cn1cc(NS(=O)(=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-sulfonamide?
The InChIKey is OJLFGMHXGMBXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF4N3O5S/c1-27-8-14(26-33(31,32)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-sulfonamide?
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide has a molecular weight of 558.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-sulfonamide is sourced from PubChem (CID 58990830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).