1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C15H19N9O4S2 — CID 135311448

IUPAC1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESC[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H19N9O4S2/c1-8(7-16)22-30(27,28)11-6-5-9(10-3-2-4-12(17)19-10)13(14(11)29(18,25)26)15-20-23-24-21-15/h2-6,8,22H,7,16H2,1H3,(H2,17,19)(H2,18,25,26)(H,20,21,23,24)/t8-/m1/s1
InChIKeyUQABAZIVOWVRHR-MRVPVSSYSA-N
MW453.51 g/mol
LogP-1.22
Rot. Bonds7

About 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311448) has the molecular formula C15H19N9O4S2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311448
Molecular FormulaC15H19N9O4S2
Molecular Weight453.51 g/mol
Exact Mass453.10
IUPAC Name1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESC[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H19N9O4S2/c1-8(7-16)22-30(27,28)11-6-5-9(10-3-2-4-12(17)19-10)13(14(11)29(18,25)26)15-20-23-24-21-15/h2-6,8,22H,7,16H2,1H3,(H2,17,19)(H2,18,25,26)(H,20,21,23,24)/t8-/m1/s1
InChIKeyUQABAZIVOWVRHR-MRVPVSSYSA-N
XLogP-1.22
TPSA225.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311448) is 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is C[C@H](CN)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is UQABAZIVOWVRHR-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H19N9O4S2/c1-8(7-16)22-30(27,28)11-6-5-9(10-3-2-4-12(17)19-10)13(14(11)29(18,25)26)15-20-23-24-21-15/h2-6,8,22H,7,16H2,1H3,(H2,17,19)(H2,18,25,26)(H,20,21,23,24)/t8-/m1/s1.
What are the key properties of 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 453.51 g/mol, XLogP of -1.22, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-1-aminopropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).