1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C15H23N9O4S2 — CID 139269292

IUPAC1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc(CN)c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C15H23N9O4S2/c16-4-6-20-30(27,28)12-2-1-11(9-3-5-19-10(7-9)8-17)13(14(12)29(18,25)26)15-21-23-24-22-15/h1-3,5,7,15,20-24H,4,6,8,16-17H2,(H2,18,25,26)
InChIKeyMGLKJPXCELMOJD-UHFFFAOYSA-N
MW457.54 g/mol
LogP-2.79
Rot. Bonds8

About 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269292) has the molecular formula C15H23N9O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269292
Molecular FormulaC15H23N9O4S2
Molecular Weight457.54 g/mol
Exact Mass457.13
IUPAC Name1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2ccnc(CN)c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C15H23N9O4S2/c16-4-6-20-30(27,28)12-2-1-11(9-3-5-19-10(7-9)8-17)13(14(12)29(18,25)26)15-21-23-24-22-15/h1-3,5,7,15,20-24H,4,6,8,16-17H2,(H2,18,25,26)
InChIKeyMGLKJPXCELMOJD-UHFFFAOYSA-N
XLogP-2.79
TPSA219.38 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.54
LogP ≤ 5-2.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269292) is 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2ccnc(CN)c2)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is MGLKJPXCELMOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N9O4S2/c16-4-6-20-30(27,28)12-2-1-11(9-3-5-19-10(7-9)8-17)13(14(12)29(18,25)26)15-21-23-24-22-15/h1-3,5,7,15,20-24H,4,6,8,16-17H2,(H2,18,25,26).
What are the key properties of 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 457.54 g/mol, XLogP of -2.79, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-4-[2-(aminomethyl)-4-pyridinyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).