N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide

C17H21F3N4O4S2 — CID 177377091

IUPACN-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide
SMILESCC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O4S2/c1-16(2,7-8-23-29(3,25)26)30(27,28)14-10-21-11-22-15(14)24-13-6-4-5-12(9-13)17(18,19)20/h4-6,9-11,23H,7-8H2,1-3H3,(H,21,22,24)
InChIKeyKXCVROIANYAWDS-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.73
Rot. Bonds8

About N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide

N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide (PubChem CID 177377091) has the molecular formula C17H21F3N4O4S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide
PubChem CID177377091
Molecular FormulaC17H21F3N4O4S2
Molecular Weight466.51 g/mol
Exact Mass466.10
IUPAC NameN-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide
SMILESCC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O4S2/c1-16(2,7-8-23-29(3,25)26)30(27,28)14-10-21-11-22-15(14)24-13-6-4-5-12(9-13)17(18,19)20/h4-6,9-11,23H,7-8H2,1-3H3,(H,21,22,24)
InChIKeyKXCVROIANYAWDS-UHFFFAOYSA-N
XLogP2.73
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide?
The IUPAC name of N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide (CID 177377091) is N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide.
What is the SMILES notation for N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide?
The canonical SMILES for N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide is CC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide?
The InChIKey is KXCVROIANYAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O4S2/c1-16(2,7-8-23-29(3,25)26)30(27,28)14-10-21-11-22-15(14)24-13-6-4-5-12(9-13)17(18,19)20/h4-6,9-11,23H,7-8H2,1-3H3,(H,21,22,24).
What are the key properties of N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide?
N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide has a molecular weight of 466.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-[4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]sulfonylbutyl]methanesulfonamide is sourced from PubChem (CID 177377091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).