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

C20H31N5O5S — CID 57396241

IUPAC3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCC(C)CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C20H31N5O5S/c1-14(2)9-12-30-19(27)15-7-10-25(11-8-15)13-18(26)23-16-3-5-17(6-4-16)31(28,29)24-20(21)22/h3-6,14-15H,7-13H2,1-2H3,(H,23,26)(H4,21,22,24)
InChIKeyWNENYYIXWMVARM-UHFFFAOYSA-N
MW453.57 g/mol
LogP0.89
Rot. Bonds9

About 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate

3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 57396241) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID57396241
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCC(C)CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1
InChIInChI=1S/C20H31N5O5S/c1-14(2)9-12-30-19(27)15-7-10-25(11-8-15)13-18(26)23-16-3-5-17(6-4-16)31(28,29)24-20(21)22/h3-6,14-15H,7-13H2,1-2H3,(H,23,26)(H4,21,22,24)
InChIKeyWNENYYIXWMVARM-UHFFFAOYSA-N
XLogP0.89
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.89
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'}

Analyze 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate (CID 57396241) is 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is CC(C)CCOC(=O)C1CCN(CC(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)CC1.
What is the InChIKey of 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is WNENYYIXWMVARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-14(2)9-12-30-19(27)15-7-10-25(11-8-15)13-18(26)23-16-3-5-17(6-4-16)31(28,29)24-20(21)22/h3-6,14-15H,7-13H2,1-2H3,(H,23,26)(H4,21,22,24).
What are the key properties of 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate?
3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 0.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 57396241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).