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

C12H22F3N3O4S — CID 175947641

IUPAC6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESCCCCN(C1CC2(CNC2)C1)S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21N3O2S.C2HF3O2/c1-2-3-4-13(16(11,14)15)9-5-10(6-9)7-12-8-10;3-2(4,5)1(6)7/h9,12H,2-8H2,1H3,(H2,11,14,15);(H,6,7)
InChIKeyYSQCVFJKNLAUSQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP0.68
Rot. Bonds5

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

6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (PubChem CID 175947641) has the molecular formula C12H22F3N3O4S and a molecular weight of 361.39 g/mol. Its IUPAC name is 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
PubChem CID175947641
Molecular FormulaC12H22F3N3O4S
Molecular Weight361.39 g/mol
Exact Mass361.13
IUPAC Name6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESCCCCN(C1CC2(CNC2)C1)S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21N3O2S.C2HF3O2/c1-2-3-4-13(16(11,14)15)9-5-10(6-9)7-12-8-10;3-2(4,5)1(6)7/h9,12H,2-8H2,1H3,(H2,11,14,15);(H,6,7)
InChIKeyYSQCVFJKNLAUSQ-UHFFFAOYSA-N
XLogP0.68
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-Fluoroethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175727589
N-(2-azaspiro[3.3]heptan-6-yl)methanesulfonamide;2,2,2-trifluoroacetic acid
CID 175727731
6-[Ethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947595
6-[2,2-Dimethylpropyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947605
6-[Cyclopropylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947606
6-[Propan-2-yl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947608
6-[Cyclopentyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947611
6-[Cyclobutyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947612
3-Methyl-3-[2-(sulfamoylamino)ethyl]azetidine;2,2,2-trifluoroacetic acid
CID 175947620
6-[Cyclohexylmethyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947623
6-[Cyclopropyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947632
6-[Propyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 175947633

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (CID 175947641) is 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is CCCCN(C1CC2(CNC2)C1)S(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is YSQCVFJKNLAUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S.C2HF3O2/c1-2-3-4-13(16(11,14)15)9-5-10(6-9)7-12-8-10;3-2(4,5)1(6)7/h9,12H,2-8H2,1H3,(H2,11,14,15);(H,6,7).
What are the key properties of 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 361.39 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175947641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).