N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C18H18F4N2O3S — CID 68841116

IUPACN-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1COCC1CC1
InChIInChI=1S/C18H18F4N2O3S/c1-11-13(10-27-9-12-2-3-12)4-7-17(23-11)24-28(25,26)14-5-6-16(19)15(8-14)18(20,21)22/h4-8,12H,2-3,9-10H2,1H3,(H,23,24)
InChIKeyQTPZADTVTCINQY-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.28
Rot. Bonds7

About N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 68841116) has the molecular formula C18H18F4N2O3S and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID68841116
Molecular FormulaC18H18F4N2O3S
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC NameN-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1COCC1CC1
InChIInChI=1S/C18H18F4N2O3S/c1-11-13(10-27-9-12-2-3-12)4-7-17(23-11)24-28(25,26)14-5-6-16(19)15(8-14)18(20,21)22/h4-8,12H,2-3,9-10H2,1H3,(H,23,24)
InChIKeyQTPZADTVTCINQY-UHFFFAOYSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 68841116) is N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1COCC1CC1.
What is the InChIKey of N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QTPZADTVTCINQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3S/c1-11-13(10-27-9-12-2-3-12)4-7-17(23-11)24-28(25,26)14-5-6-16(19)15(8-14)18(20,21)22/h4-8,12H,2-3,9-10H2,1H3,(H,23,24).
What are the key properties of N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclopropylmethoxymethyl)-6-methyl-2-pyridinyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68841116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).