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

C13H17N9O5S2 — CID 138740473

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(-n2ccnc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C13H17N9O5S2/c14-5-8(23)6-17-29(26,27)10-2-1-9(22-4-3-16-7-22)11(12(10)28(15,24)25)13-18-20-21-19-13/h1-4,7-8,17,23H,5-6,14H2,(H2,15,24,25)(H,18,19,20,21)/t8-/m1/s1
InChIKeyXRJQKKUXRYOBDU-MRVPVSSYSA-N
MW443.47 g/mol
LogP-2.70
Rot. Bonds8

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

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 138740473) has the molecular formula C13H17N9O5S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID138740473
Molecular FormulaC13H17N9O5S2
Molecular Weight443.47 g/mol
Exact Mass443.08
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(-n2ccnc2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C13H17N9O5S2/c14-5-8(23)6-17-29(26,27)10-2-1-9(22-4-3-16-7-22)11(12(10)28(15,24)25)13-18-20-21-19-13/h1-4,7-8,17,23H,5-6,14H2,(H2,15,24,25)(H,18,19,20,21)/t8-/m1/s1
InChIKeyXRJQKKUXRYOBDU-MRVPVSSYSA-N
XLogP-2.70
TPSA224.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

1-N-(3-amino-2-hydroxypropyl)-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089275
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424860
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089369
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437578
4-[3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 142520161
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155089367
1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310687
N-(3-amino-2-hydroxypropyl)-4-[4-(aminomethyl)piperidin-1-yl]-2-sulfinamoyl-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 142520261
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-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424906
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)-1-[[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]sulfonylamino]-3-aminopropan-2-yl] 2,2,2-trifluoroacetate
CID 137424958

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 138740473) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(-n2ccnc2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is XRJQKKUXRYOBDU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17N9O5S2/c14-5-8(23)6-17-29(26,27)10-2-1-9(22-4-3-16-7-22)11(12(10)28(15,24)25)13-18-20-21-19-13/h1-4,7-8,17,23H,5-6,14H2,(H2,15,24,25)(H,18,19,20,21)/t8-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 443.47 g/mol, XLogP of -2.70, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 138740473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).