guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate

C15H24N4O6S2 — CID 87979487

IUPACguanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate
SMILESCS(=O)(=O)OC(=O)c1ccc(N2CCCCC2)c(S(C)(=O)=O)c1.[H]N=C(N)N
InChIInChI=1S/C14H19NO6S2.CH5N3/c1-22(17,18)13-10-11(14(16)21-23(2,19)20)6-7-12(13)15-8-4-3-5-9-15;2-1(3)4/h6-7,10H,3-5,8-9H2,1-2H3;(H5,2,3,4)
InChIKeyNCTYQRYGIVSTNZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP0.04
Rot. Bonds4

About guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate

guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate (PubChem CID 87979487) has the molecular formula C15H24N4O6S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Nameguanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate
PubChem CID87979487
Molecular FormulaC15H24N4O6S2
Molecular Weight420.51 g/mol
Exact Mass420.11
IUPAC Nameguanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate
SMILESCS(=O)(=O)OC(=O)c1ccc(N2CCCCC2)c(S(C)(=O)=O)c1.[H]N=C(N)N
InChIInChI=1S/C14H19NO6S2.CH5N3/c1-22(17,18)13-10-11(14(16)21-23(2,19)20)6-7-12(13)15-8-4-3-5-9-15;2-1(3)4/h6-7,10H,3-5,8-9H2,1-2H3;(H5,2,3,4)
InChIKeyNCTYQRYGIVSTNZ-UHFFFAOYSA-N
XLogP0.04
TPSA173.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate?
The IUPAC name of guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate (CID 87979487) is guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate.
What is the SMILES notation for guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate?
The canonical SMILES for guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate is CS(=O)(=O)OC(=O)c1ccc(N2CCCCC2)c(S(C)(=O)=O)c1.[H]N=C(N)N.
What is the InChIKey of guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate?
The InChIKey is NCTYQRYGIVSTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2.CH5N3/c1-22(17,18)13-10-11(14(16)21-23(2,19)20)6-7-12(13)15-8-4-3-5-9-15;2-1(3)4/h6-7,10H,3-5,8-9H2,1-2H3;(H5,2,3,4).
What are the key properties of guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate?
guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate has a molecular weight of 420.51 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;methylsulfonyl 3-methylsulfonyl-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 87979487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).