4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C19H26N10O4S2 — CID 139269274

IUPAC4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](N)CNS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C19H26N10O4S2/c20-8-11(21)9-24-35(32,33)14-6-5-12(13-3-1-2-10-4-7-15(22)25-17(10)13)16(18(14)34(23,30)31)19-26-28-29-27-19/h1-7,11,19,24,26-29H,8-9,20-21H2,(H2,22,25)(H2,23,30,31)/t11-/m1/s1
InChIKeyPLFGGGHHVBPOQU-LLVKDONJSA-N
MW522.62 g/mol
LogP-2.19
Rot. Bonds8

About 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269274) has the molecular formula C19H26N10O4S2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269274
Molecular FormulaC19H26N10O4S2
Molecular Weight522.62 g/mol
Exact Mass522.16
IUPAC Name4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](N)CNS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C19H26N10O4S2/c20-8-11(21)9-24-35(32,33)14-6-5-12(13-3-1-2-10-4-7-15(22)25-17(10)13)16(18(14)34(23,30)31)19-26-28-29-27-19/h1-7,11,19,24,26-29H,8-9,20-21H2,(H2,22,25)(H2,23,30,31)/t11-/m1/s1
InChIKeyPLFGGGHHVBPOQU-LLVKDONJSA-N
XLogP-2.19
TPSA245.40 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 5-2.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

3-(2-aminoquinolin-6-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823718
3-(2,4-diaminoquinazolin-7-yl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfon-amide
CID 134823723
US10221163, Example 371
CID 124158515
US10221163, Example 2
CID 135311171
US10221163, Example 318
CID 135311448
US10221163, Example 277
CID 135311475
US10221163, Example 319
CID 137537600
US10221163, Example 430
CID 137537716
US10221163, Example 286
CID 139269228
US10221163, Example 287
CID 139269229
US10221163, Example 324
CID 139269248
US10221163, Example 355
CID 139269267

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269274) is 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NC[C@@H](N)CNS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is PLFGGGHHVBPOQU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H26N10O4S2/c20-8-11(21)9-24-35(32,33)14-6-5-12(13-3-1-2-10-4-7-15(22)25-17(10)13)16(18(14)34(23,30)31)19-26-28-29-27-19/h1-7,11,19,24,26-29H,8-9,20-21H2,(H2,22,25)(H2,23,30,31)/t11-/m1/s1.
What are the key properties of 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 522.62 g/mol, XLogP of -2.19, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoquinolin-8-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).