7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C18H24F6N4O6S — CID 118746552

IUPAC7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc(S(=O)(=O)N2CC3(CCN(CC4CC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.2C2HF3O2/c1-16-7-13(15-11-16)21(19,20)18-9-14(10-18)4-5-17(8-14)6-12-2-3-12;2*3-2(4,5)1(6)7/h7,11-12H,2-6,8-10H2,1H3;2*(H,6,7)
InChIKeyRMUGUMFZQNXAAP-UHFFFAOYSA-N
MW538.47 g/mol
LogP1.79
Rot. Bonds4

About 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746552) has the molecular formula C18H24F6N4O6S and a molecular weight of 538.47 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746552
Molecular FormulaC18H24F6N4O6S
Molecular Weight538.47 g/mol
Exact Mass538.13
IUPAC Name7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cnc(S(=O)(=O)N2CC3(CCN(CC4CC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2S.2C2HF3O2/c1-16-7-13(15-11-16)21(19,20)18-9-14(10-18)4-5-17(8-14)6-12-2-3-12;2*3-2(4,5)1(6)7/h7,11-12H,2-6,8-10H2,1H3;2*(H,6,7)
InChIKeyRMUGUMFZQNXAAP-UHFFFAOYSA-N
XLogP1.79
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118746552) is 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cn1cnc(S(=O)(=O)N2CC3(CCN(CC4CC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RMUGUMFZQNXAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S.2C2HF3O2/c1-16-7-13(15-11-16)21(19,20)18-9-14(10-18)4-5-17(8-14)6-12-2-3-12;2*3-2(4,5)1(6)7/h7,11-12H,2-6,8-10H2,1H3;2*(H,6,7).
What are the key properties of 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).