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

C18H27N5O5S — CID 57401455

IUPACpropan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCC(C)OC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C18H27N5O5S/c1-12(2)28-17(25)13-7-9-23(10-8-13)11-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,12-13H,7-11H2,1-2H3,(H,21,24)(H4,19,20,22)
InChIKeyDOPJDYCJBAMFEA-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.25
Rot. Bonds7

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

propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 57401455) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID57401455
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Namepropan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCC(C)OC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C18H27N5O5S/c1-12(2)28-17(25)13-7-9-23(10-8-13)11-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,12-13H,7-11H2,1-2H3,(H,21,24)(H4,19,20,22)
InChIKeyDOPJDYCJBAMFEA-UHFFFAOYSA-N
XLogP0.25
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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 propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (CID 57401455) is propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is CC(C)OC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1.
What is the InChIKey of propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is DOPJDYCJBAMFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-12(2)28-17(25)13-7-9-23(10-8-13)11-16(24)21-14-3-5-15(6-4-14)29(26,27)22-18(19)20/h3-6,12-13H,7-11H2,1-2H3,(H,21,24)(H4,19,20,22).
What are the key properties of propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 57401455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).