N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide

C13H22N4O3S — CID 91763340

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)cn1
InChIInChI=1S/C13H22N4O3S/c1-4-17-8-9(7-14-17)21(18,19)15-11-10-5-6-20-13(10)12(11)16(2)3/h7-8,10-13,15H,4-6H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyVYEHHUHQPSXJIK-YVECIDJPSA-N
MW314.41 g/mol
LogP-0.10
Rot. Bonds5

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide (PubChem CID 91763340) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide
PubChem CID91763340
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)cn1
InChIInChI=1S/C13H22N4O3S/c1-4-17-8-9(7-14-17)21(18,19)15-11-10-5-6-20-13(10)12(11)16(2)3/h7-8,10-13,15H,4-6H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyVYEHHUHQPSXJIK-YVECIDJPSA-N
XLogP-0.10
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide (CID 91763340) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)cn1.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide?
The InChIKey is VYEHHUHQPSXJIK-YVECIDJPSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-17-8-9(7-14-17)21(18,19)15-11-10-5-6-20-13(10)12(11)16(2)3/h7-8,10-13,15H,4-6H2,1-3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide has a molecular weight of 314.41 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-ethylpyrazole-4-sulfonamide is sourced from PubChem (CID 91763340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).