1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide

C17H21F2N5O3S — CID 171144322

IUPAC1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC(F)(F)CC2Cn2cc(C(=O)NC)nn2)cc1
InChIInChI=1S/C17H21F2N5O3S/c1-3-12-4-6-14(7-5-12)28(26,27)24-11-17(18,19)8-13(24)9-23-10-15(21-22-23)16(25)20-2/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,20,25)
InChIKeyVXEAESVPPDJXOK-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.30
Rot. Bonds6

About 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide

1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide (PubChem CID 171144322) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide
PubChem CID171144322
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC(F)(F)CC2Cn2cc(C(=O)NC)nn2)cc1
InChIInChI=1S/C17H21F2N5O3S/c1-3-12-4-6-14(7-5-12)28(26,27)24-11-17(18,19)8-13(24)9-23-10-15(21-22-23)16(25)20-2/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,20,25)
InChIKeyVXEAESVPPDJXOK-UHFFFAOYSA-N
XLogP1.30
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide (CID 171144322) is 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide is CCc1ccc(S(=O)(=O)N2CC(F)(F)CC2Cn2cc(C(=O)NC)nn2)cc1.
What is the InChIKey of 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide?
The InChIKey is VXEAESVPPDJXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c1-3-12-4-6-14(7-5-12)28(26,27)24-11-17(18,19)8-13(24)9-23-10-15(21-22-23)16(25)20-2/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,20,25).
What are the key properties of 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide?
1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-ethylphenyl)sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 171144322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).