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

C15H19N9O5S2 — CID 135311380

IUPAC1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H19N9O5S2/c16-6-8(7-25)22-31(28,29)11-5-4-9(10-2-1-3-12(17)19-10)13(14(11)30(18,26)27)15-20-23-24-21-15/h1-5,8,22,25H,6-7,16H2,(H2,17,19)(H2,18,26,27)(H,20,21,23,24)/t8-/m1/s1
InChIKeyXOQHYOIVBAXCRE-MRVPVSSYSA-N
MW469.51 g/mol
LogP-2.24
Rot. Bonds8

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

1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311380) has the molecular formula C15H19N9O5S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311380
Molecular FormulaC15H19N9O5S2
Molecular Weight469.51 g/mol
Exact Mass469.10
IUPAC Name1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C15H19N9O5S2/c16-6-8(7-25)22-31(28,29)11-5-4-9(10-2-1-3-12(17)19-10)13(14(11)30(18,26)27)15-20-23-24-21-15/h1-5,8,22,25H,6-7,16H2,(H2,17,19)(H2,18,26,27)(H,20,21,23,24)/t8-/m1/s1
InChIKeyXOQHYOIVBAXCRE-MRVPVSSYSA-N
XLogP-2.24
TPSA245.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.51
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 158764818
1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(2-amino-4-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310773
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089344
4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311369
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
CID 135311893
1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311152
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310673
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-azoniabicyclo[3.1.0]hexan-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 148744568
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
3-(6-aminopyrazin-2-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265360

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311380) is 1-N-[(2R)-1-amino-3-hydroxypropan-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-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(N)n2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is XOQHYOIVBAXCRE-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H19N9O5S2/c16-6-8(7-25)22-31(28,29)11-5-4-9(10-2-1-3-12(17)19-10)13(14(11)30(18,26)27)15-20-23-24-21-15/h1-5,8,22,25H,6-7,16H2,(H2,17,19)(H2,18,26,27)(H,20,21,23,24)/t8-/m1/s1.
What are the key properties of 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 469.51 g/mol, XLogP of -2.24, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).