4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H27N9O5S2 — CID 137424793

About 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424793) has the molecular formula C17H27N9O5S2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137424793
• Molecular Formula: C17H27N9O5S2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.16
• IUPAC Name: 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NC/C=C1\CCCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)C1
• InChI: InChI=1S/C17H27N9O5S2/c18-6-5-11-2-1-7-26(10-11)13-3-4-14(33(30,31)21-9-12(27)8-19)16(32(20,28)29)15(13)17-22-24-25-23-17/h3-5,12,21,27H,1-2,6-10,18-19H2,(H2,20,28,29)(H,22,23,24,25)/b11-5+/t12-/m1/s1
• InChIKey: CHXMEMKBJBZQGF-JXDHDYMSSA-N
• XLogP: -2.40
• TPSA: 236.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424793) is 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC/C=C1\CCCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)C1.

What is the InChIKey of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is CHXMEMKBJBZQGF-JXDHDYMSSA-N. The full InChI is InChI=1S/C17H27N9O5S2/c18-6-5-11-2-1-7-26(10-11)13-3-4-14(33(30,31)21-9-12(27)8-19)16(32(20,28)29)15(13)17-22-24-25-23-17/h3-5,12,21,27H,1-2,6-10,18-19H2,(H2,20,28,29)(H,22,23,24,25)/b11-5+/t12-/m1/s1.

What are the key properties of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 501.60 g/mol, XLogP of -2.40, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).