(diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate

C15H22N4O6S2 — CID 57184792

IUPAC(diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate
SMILESCS(=O)(=O)c1cc(C(=O)CS(=O)(=O)ON=C(N)N)ccc1N1CCCCC1
InChIInChI=1S/C15H22N4O6S2/c1-26(21,22)14-9-11(5-6-12(14)19-7-3-2-4-8-19)13(20)10-27(23,24)25-18-15(16)17/h5-6,9H,2-4,7-8,10H2,1H3,(H4,16,17,18)
InChIKeyHBWJLNQTRDPWLT-UHFFFAOYSA-N
MW418.50 g/mol
LogP-0.20
Rot. Bonds7

About (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate

(diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate (PubChem CID 57184792) has the molecular formula C15H22N4O6S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate.

Molecular Properties

Compound Name(diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate
PubChem CID57184792
Molecular FormulaC15H22N4O6S2
Molecular Weight418.50 g/mol
Exact Mass418.10
IUPAC Name(diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate
SMILESCS(=O)(=O)c1cc(C(=O)CS(=O)(=O)ON=C(N)N)ccc1N1CCCCC1
InChIInChI=1S/C15H22N4O6S2/c1-26(21,22)14-9-11(5-6-12(14)19-7-3-2-4-8-19)13(20)10-27(23,24)25-18-15(16)17/h5-6,9H,2-4,7-8,10H2,1H3,(H4,16,17,18)
InChIKeyHBWJLNQTRDPWLT-UHFFFAOYSA-N
XLogP-0.20
TPSA162.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate?
The IUPAC name of (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate (CID 57184792) is (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate.
What is the SMILES notation for (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate?
The canonical SMILES for (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate is CS(=O)(=O)c1cc(C(=O)CS(=O)(=O)ON=C(N)N)ccc1N1CCCCC1.
What is the InChIKey of (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate?
The InChIKey is HBWJLNQTRDPWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O6S2/c1-26(21,22)14-9-11(5-6-12(14)19-7-3-2-4-8-19)13(20)10-27(23,24)25-18-15(16)17/h5-6,9H,2-4,7-8,10H2,1H3,(H4,16,17,18).
What are the key properties of (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate?
(diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate has a molecular weight of 418.50 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 2-(3-methylsulfonyl-4-piperidin-1-ylphenyl)-2-oxoethanesulfonate is sourced from PubChem (CID 57184792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).