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

C18H18BrF4N3O4S — CID 58990838

IUPACN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O
InChIInChI=1S/C18H18BrF4N3O4S/c1-26-9-13(25-31(29,30)17(4-5-17)6-7-27)15(14(16(26)28)18(21,22)23)24-12-3-2-10(19)8-11(12)20/h2-3,8-9,24-25,27H,4-7H2,1H3
InChIKeyIBFMTQUZNFJJCZ-UHFFFAOYSA-N
MW528.32 g/mol
LogP3.71
Rot. Bonds7

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

N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 58990838) has the molecular formula C18H18BrF4N3O4S and a molecular weight of 528.32 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID58990838
Molecular FormulaC18H18BrF4N3O4S
Molecular Weight528.32 g/mol
Exact Mass527.01
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)c(C(F)(F)F)c1=O
InChIInChI=1S/C18H18BrF4N3O4S/c1-26-9-13(25-31(29,30)17(4-5-17)6-7-27)15(14(16(26)28)18(21,22)23)24-12-3-2-10(19)8-11(12)20/h2-3,8-9,24-25,27H,4-7H2,1H3
InChIKeyIBFMTQUZNFJJCZ-UHFFFAOYSA-N
XLogP3.71
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.32
LogP ≤ 53.71
H-Bond Donors ≤ 53
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-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 58990838) is N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)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-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cn1cc(NS(=O)(=O)C2(CCO)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-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is IBFMTQUZNFJJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF4N3O4S/c1-26-9-13(25-31(29,30)17(4-5-17)6-7-27)15(14(16(26)28)18(21,22)23)24-12-3-2-10(19)8-11(12)20/h2-3,8-9,24-25,27H,4-7H2,1H3.
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 528.32 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 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-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).