2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide

C17H21F2N5O3S — CID 137499868

IUPAC2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
SMILESNC(=O)CNS(=O)(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)nn2)cc1
InChIInChI=1S/C17H21F2N5O3S/c18-17(19)7-5-12(6-8-17)10-24-11-15(22-23-24)13-1-3-14(4-2-13)28(26,27)21-9-16(20)25/h1-4,11-12,21H,5-10H2,(H2,20,25)
InChIKeySYHOUXSMRYJIIR-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.53
Rot. Bonds7

About 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide

2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide (PubChem CID 137499868) has the molecular formula C17H21F2N5O3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide.

Molecular Properties

Compound Name2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
PubChem CID137499868
Molecular FormulaC17H21F2N5O3S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
SMILESNC(=O)CNS(=O)(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)nn2)cc1
InChIInChI=1S/C17H21F2N5O3S/c18-17(19)7-5-12(6-8-17)10-24-11-15(22-23-24)13-1-3-14(4-2-13)28(26,27)21-9-16(20)25/h1-4,11-12,21H,5-10H2,(H2,20,25)
InChIKeySYHOUXSMRYJIIR-UHFFFAOYSA-N
XLogP1.53
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide?
The IUPAC name of 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide (CID 137499868) is 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide.
What is the SMILES notation for 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide?
The canonical SMILES for 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide is NC(=O)CNS(=O)(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)nn2)cc1.
What is the InChIKey of 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide?
The InChIKey is SYHOUXSMRYJIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3S/c18-17(19)7-5-12(6-8-17)10-24-11-15(22-23-24)13-1-3-14(4-2-13)28(26,27)21-9-16(20)25/h1-4,11-12,21H,5-10H2,(H2,20,25).
What are the key properties of 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide?
2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide has a molecular weight of 413.45 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(4,4-difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 137499868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).