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

C19H29N5O5S — CID 57398036

IUPACbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C19H29N5O5S/c1-2-3-12-29-18(26)14-8-10-24(11-9-14)13-17(25)22-15-4-6-16(7-5-15)30(27,28)23-19(20)21/h4-7,14H,2-3,8-13H2,1H3,(H,22,25)(H4,20,21,23)
InChIKeyJLJZKZCRMOOQAG-UHFFFAOYSA-N
MW439.54 g/mol
LogP0.64
Rot. Bonds9

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

butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 57398036) has the molecular formula C19H29N5O5S and a molecular weight of 439.54 g/mol. Its IUPAC name is butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID57398036
Molecular FormulaC19H29N5O5S
Molecular Weight439.54 g/mol
Exact Mass439.19
IUPAC Namebutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C19H29N5O5S/c1-2-3-12-29-18(26)14-8-10-24(11-9-14)13-17(25)22-15-4-6-16(7-5-15)30(27,28)23-19(20)21/h4-7,14H,2-3,8-13H2,1H3,(H,22,25)(H4,20,21,23)
InChIKeyJLJZKZCRMOOQAG-UHFFFAOYSA-N
XLogP0.64
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (CID 57398036) is butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is CCCCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1.
What is the InChIKey of butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is JLJZKZCRMOOQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5S/c1-2-3-12-29-18(26)14-8-10-24(11-9-14)13-17(25)22-15-4-6-16(7-5-15)30(27,28)23-19(20)21/h4-7,14H,2-3,8-13H2,1H3,(H,22,25)(H4,20,21,23).
What are the key properties of butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 57398036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).