4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride

C14H23Cl2N5O3S — CID 19377835

IUPAC4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C14H21N5O3S.2ClH/c1-23(21,22)12-8-9(13(20)18-14(16)17)2-3-11(12)19-6-4-10(15)5-7-19;;/h2-3,8,10H,4-7,15H2,1H3,(H4,16,17,18,20);2*1H
InChIKeyPMMGNYDRLAVZIG-UHFFFAOYSA-N
MW412.34 g/mol
LogP0.27
Rot. Bonds3

About 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride

4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride (PubChem CID 19377835) has the molecular formula C14H23Cl2N5O3S and a molecular weight of 412.34 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
PubChem CID19377835
Molecular FormulaC14H23Cl2N5O3S
Molecular Weight412.34 g/mol
Exact Mass411.09
IUPAC Name4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C14H21N5O3S.2ClH/c1-23(21,22)12-8-9(13(20)18-14(16)17)2-3-11(12)19-6-4-10(15)5-7-19;;/h2-3,8,10H,4-7,15H2,1H3,(H4,16,17,18,20);2*1H
InChIKeyPMMGNYDRLAVZIG-UHFFFAOYSA-N
XLogP0.27
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride (CID 19377835) is 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1N1CCC(N)CC1.Cl.Cl.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is PMMGNYDRLAVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S.2ClH/c1-23(21,22)12-8-9(13(20)18-14(16)17)2-3-11(12)19-6-4-10(15)5-7-19;;/h2-3,8,10H,4-7,15H2,1H3,(H4,16,17,18,20);2*1H.
What are the key properties of 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 412.34 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 19377835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).