N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide

C15H22N4O4S — CID 136582497

IUPACN-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
SMILESCC1(Cn2cc(C(=O)NS(=O)(=O)C3C[C@@H]4CC[C@H]3C4)nn2)COC1
InChIInChI=1S/C15H22N4O4S/c1-15(8-23-9-15)7-19-6-12(16-18-19)14(20)17-24(21,22)13-5-10-2-3-11(13)4-10/h6,10-11,13H,2-5,7-9H2,1H3,(H,17,20)/t10-,11+,13?/m1/s1
InChIKeyPROBGDIGNOMAQV-ILWADHIDSA-N
MW354.43 g/mol
LogP0.56
Rot. Bonds5

About N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide

N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide (PubChem CID 136582497) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
PubChem CID136582497
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC NameN-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide
SMILESCC1(Cn2cc(C(=O)NS(=O)(=O)C3C[C@@H]4CC[C@H]3C4)nn2)COC1
InChIInChI=1S/C15H22N4O4S/c1-15(8-23-9-15)7-19-6-12(16-18-19)14(20)17-24(21,22)13-5-10-2-3-11(13)4-10/h6,10-11,13H,2-5,7-9H2,1H3,(H,17,20)/t10-,11+,13?/m1/s1
InChIKeyPROBGDIGNOMAQV-ILWADHIDSA-N
XLogP0.56
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide (CID 136582497) is N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide is CC1(Cn2cc(C(=O)NS(=O)(=O)C3C[C@@H]4CC[C@H]3C4)nn2)COC1.
What is the InChIKey of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is PROBGDIGNOMAQV-ILWADHIDSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-15(8-23-9-15)7-19-6-12(16-18-19)14(20)17-24(21,22)13-5-10-2-3-11(13)4-10/h6,10-11,13H,2-5,7-9H2,1H3,(H,17,20)/t10-,11+,13?/m1/s1.
What are the key properties of N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide?
N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]sulfonyl]-1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 136582497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).