methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate

C16H23N5O5S — CID 57394480

IUPACmethyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C16H23N5O5S/c1-26-15(23)11-6-8-21(9-7-11)10-14(22)19-12-2-4-13(5-3-12)27(24,25)20-16(17)18/h2-5,11H,6-10H2,1H3,(H,19,22)(H4,17,18,20)
InChIKeyMLWVZCQUXQHGHH-UHFFFAOYSA-N
MW397.46 g/mol
LogP-0.53
Rot. Bonds6

About methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 57394480) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID57394480
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Namemethyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C16H23N5O5S/c1-26-15(23)11-6-8-21(9-7-11)10-14(22)19-12-2-4-13(5-3-12)27(24,25)20-16(17)18/h2-5,11H,6-10H2,1H3,(H,19,22)(H4,17,18,20)
InChIKeyMLWVZCQUXQHGHH-UHFFFAOYSA-N
XLogP-0.53
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (CID 57394480) is methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is MLWVZCQUXQHGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-26-15(23)11-6-8-21(9-7-11)10-14(22)19-12-2-4-13(5-3-12)27(24,25)20-16(17)18/h2-5,11H,6-10H2,1H3,(H,19,22)(H4,17,18,20).
What are the key properties of methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 397.46 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 57394480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).