methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate

C17H22N4O4S — CID 22760751

IUPACmethyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H22N4O4S/c1-25-16(22)15(7-4-10-20-17(18)19)21-26(23,24)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15,21H,4,7,10H2,1H3,(H4,18,19,20)
InChIKeyRKFUJKVWFGKLLW-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.71
Rot. Bonds8

About methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate

methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate (PubChem CID 22760751) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate
PubChem CID22760751
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namemethyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H22N4O4S/c1-25-16(22)15(7-4-10-20-17(18)19)21-26(23,24)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15,21H,4,7,10H2,1H3,(H4,18,19,20)
InChIKeyRKFUJKVWFGKLLW-UHFFFAOYSA-N
XLogP0.71
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate?
The IUPAC name of methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate (CID 22760751) is methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate.
What is the SMILES notation for methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate?
The canonical SMILES for methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate is COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate?
The InChIKey is RKFUJKVWFGKLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-25-16(22)15(7-4-10-20-17(18)19)21-26(23,24)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15,21H,4,7,10H2,1H3,(H4,18,19,20).
What are the key properties of methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate?
methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate has a molecular weight of 378.45 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoate is sourced from PubChem (CID 22760751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).