1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C16H21N9O4S2 — CID 139269271

IUPAC1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C16H21N9O4S2/c17-4-6-21-31(28,29)13-2-1-10(9-7-12-11(20-8-9)3-5-19-12)14(15(13)30(18,26)27)16-22-24-25-23-16/h1-3,5,7-8,16,19,21-25H,4,6,17H2,(H2,18,26,27)
InChIKeyHNWQYMUDDOOJIV-UHFFFAOYSA-N
MW467.54 g/mol
LogP-1.77
Rot. Bonds7

About 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269271) has the molecular formula C16H21N9O4S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269271
Molecular FormulaC16H21N9O4S2
Molecular Weight467.54 g/mol
Exact Mass467.12
IUPAC Name1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C16H21N9O4S2/c17-4-6-21-31(28,29)13-2-1-10(9-7-12-11(20-8-9)3-5-19-12)14(15(13)30(18,26)27)16-22-24-25-23-16/h1-3,5,7-8,16,19,21-25H,4,6,17H2,(H2,18,26,27)
InChIKeyHNWQYMUDDOOJIV-UHFFFAOYSA-N
XLogP-1.77
TPSA209.15 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 5-1.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269271) is 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is HNWQYMUDDOOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O4S2/c17-4-6-21-31(28,29)13-2-1-10(9-7-12-11(20-8-9)3-5-19-12)14(15(13)30(18,26)27)16-22-24-25-23-16/h1-3,5,7-8,16,19,21-25H,4,6,17H2,(H2,18,26,27).
What are the key properties of 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 467.54 g/mol, XLogP of -1.77, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).