6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid

C15H26F3N3O4S — CID 175947623

IUPAC6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)N(CC1CCCCC1)C1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H25N3O2S.C2HF3O2/c14-19(17,18)16(8-11-4-2-1-3-5-11)12-6-13(7-12)9-15-10-13;3-2(4,5)1(6)7/h11-12,15H,1-10H2,(H2,14,17,18);(H,6,7)
InChIKeyOJRRIGONRTZGJX-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.46
Rot. Bonds4

About 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid

6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (PubChem CID 175947623) has the molecular formula C15H26F3N3O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
PubChem CID175947623
Molecular FormulaC15H26F3N3O4S
Molecular Weight401.45 g/mol
Exact Mass401.16
IUPAC Name6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)N(CC1CCCCC1)C1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H25N3O2S.C2HF3O2/c14-19(17,18)16(8-11-4-2-1-3-5-11)12-6-13(7-12)9-15-10-13;3-2(4,5)1(6)7/h11-12,15H,1-10H2,(H2,14,17,18);(H,6,7)
InChIKeyOJRRIGONRTZGJX-UHFFFAOYSA-N
XLogP1.46
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (CID 175947623) is 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is NS(=O)(=O)N(CC1CCCCC1)C1CC2(CNC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is OJRRIGONRTZGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S.C2HF3O2/c14-19(17,18)16(8-11-4-2-1-3-5-11)12-6-13(7-12)9-15-10-13;3-2(4,5)1(6)7/h11-12,15H,1-10H2,(H2,14,17,18);(H,6,7).
What are the key properties of 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 401.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175947623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).