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

C18H27N5O5S — CID 57394481

IUPACpropyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C18H27N5O5S/c1-2-11-28-17(25)13-7-9-23(10-8-13)12-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H4,19,20,22)
InChIKeyWCSITAJINIKRMO-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.25
Rot. Bonds8

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

propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 57394481) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepropyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID57394481
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Namepropyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C18H27N5O5S/c1-2-11-28-17(25)13-7-9-23(10-8-13)12-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H4,19,20,22)
InChIKeyWCSITAJINIKRMO-UHFFFAOYSA-N
XLogP0.25
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.25
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 propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (CID 57394481) is propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is CCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1.
What is the InChIKey of propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is WCSITAJINIKRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-2-11-28-17(25)13-7-9-23(10-8-13)12-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,13H,2,7-12H2,1H3,(H,21,24)(H4,19,20,22).
What are the key properties of propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 57394481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).