N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide

C14H25N3O2S2 — CID 124874760

IUPACN-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide
SMILESC[C@H](C#N)CN(C)S(=O)(=O)N1CCSC2(CCCCC2)C1
InChIInChI=1S/C14H25N3O2S2/c1-13(10-15)11-16(2)21(18,19)17-8-9-20-14(12-17)6-4-3-5-7-14/h13H,3-9,11-12H2,1-2H3/t13-/m1/s1
InChIKeyVEXFTDCLMIQYLC-CYBMUJFWSA-N
MW331.51 g/mol
LogP2.07
Rot. Bonds4

About N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide

N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide (PubChem CID 124874760) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide
PubChem CID124874760
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC NameN-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide
SMILESC[C@H](C#N)CN(C)S(=O)(=O)N1CCSC2(CCCCC2)C1
InChIInChI=1S/C14H25N3O2S2/c1-13(10-15)11-16(2)21(18,19)17-8-9-20-14(12-17)6-4-3-5-7-14/h13H,3-9,11-12H2,1-2H3/t13-/m1/s1
InChIKeyVEXFTDCLMIQYLC-CYBMUJFWSA-N
XLogP2.07
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide (CID 124874760) is N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide is C[C@H](C#N)CN(C)S(=O)(=O)N1CCSC2(CCCCC2)C1.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide?
The InChIKey is VEXFTDCLMIQYLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-13(10-15)11-16(2)21(18,19)17-8-9-20-14(12-17)6-4-3-5-7-14/h13H,3-9,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide?
N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide has a molecular weight of 331.51 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-N-methyl-1-thia-4-azaspiro[5.5]undecane-4-sulfonamide is sourced from PubChem (CID 124874760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).