4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C16H21N9O5S2 — CID 135311300

IUPAC4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCNc1cc(-c2ccc(S(=O)(=O)NCCO)c(S(N)(=O)=O)c2-c2nn[nH]n2)ccn1
InChIInChI=1S/C16H21N9O5S2/c17-4-6-20-13-9-10(3-5-19-13)11-1-2-12(32(29,30)21-7-8-26)15(31(18,27)28)14(11)16-22-24-25-23-16/h1-3,5,9,21,26H,4,6-8,17H2,(H,19,20)(H2,18,27,28)(H,22,23,24,25)
InChIKeyARBCOGFEJXLOLI-UHFFFAOYSA-N
MW483.54 g/mol
LogP-1.78
Rot. Bonds10

About 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311300) has the molecular formula C16H21N9O5S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311300
Molecular FormulaC16H21N9O5S2
Molecular Weight483.54 g/mol
Exact Mass483.11
IUPAC Name4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCNc1cc(-c2ccc(S(=O)(=O)NCCO)c(S(N)(=O)=O)c2-c2nn[nH]n2)ccn1
InChIInChI=1S/C16H21N9O5S2/c17-4-6-20-13-9-10(3-5-19-13)11-1-2-12(32(29,30)21-7-8-26)15(31(18,27)28)14(11)16-22-24-25-23-16/h1-3,5,9,21,26H,4,6-8,17H2,(H,19,20)(H2,18,27,28)(H,22,23,24,25)
InChIKeyARBCOGFEJXLOLI-UHFFFAOYSA-N
XLogP-1.78
TPSA231.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.54
LogP ≤ 5-1.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311300) is 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCNc1cc(-c2ccc(S(=O)(=O)NCCO)c(S(N)(=O)=O)c2-c2nn[nH]n2)ccn1.
What is the InChIKey of 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is ARBCOGFEJXLOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O5S2/c17-4-6-20-13-9-10(3-5-19-13)11-1-2-12(32(29,30)21-7-8-26)15(31(18,27)28)14(11)16-22-24-25-23-16/h1-3,5,9,21,26H,4,6-8,17H2,(H,19,20)(H2,18,27,28)(H,22,23,24,25).
What are the key properties of 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 483.54 g/mol, XLogP of -1.78, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).