3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide

C17H18F3N3O3S — CID 71796998

IUPAC3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H18F3N3O3S/c1-12-11-14(17(18,19)20)23-15(22-12)7-9-21-16(24)8-10-27(25,26)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,24)
InChIKeyDYPDUVFSXVKSNY-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.33
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide

3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide (PubChem CID 71796998) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide
PubChem CID71796998
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)CCS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C17H18F3N3O3S/c1-12-11-14(17(18,19)20)23-15(22-12)7-9-21-16(24)8-10-27(25,26)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,24)
InChIKeyDYPDUVFSXVKSNY-UHFFFAOYSA-N
XLogP2.33
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide (CID 71796998) is 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)CCS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide?
The InChIKey is DYPDUVFSXVKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-12-11-14(17(18,19)20)23-15(22-12)7-9-21-16(24)8-10-27(25,26)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,24).
What are the key properties of 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide?
3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide has a molecular weight of 401.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]propanamide is sourced from PubChem (CID 71796998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).