1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C20H24N8O4S2 — CID 139269229

IUPAC1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(-c2cccc3ncccc23)c1C1NNNN1
InChIInChI=1S/C20H24N8O4S2/c21-33(29,30)19-17(34(31,32)26-12-8-10-22-11-12)7-6-15(18(19)20-24-27-28-25-20)13-3-1-5-16-14(13)4-2-9-23-16/h1-7,9,12,20,22,24-28H,8,10-11H2,(H2,21,29,30)/t12-/m1/s1
InChIKeyCCEMFTWKOPFOER-GFCCVEGCSA-N
MW504.60 g/mol
LogP-0.69
Rot. Bonds6

About 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269229) has the molecular formula C20H24N8O4S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269229
Molecular FormulaC20H24N8O4S2
Molecular Weight504.60 g/mol
Exact Mass504.14
IUPAC Name1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(-c2cccc3ncccc23)c1C1NNNN1
InChIInChI=1S/C20H24N8O4S2/c21-33(29,30)19-17(34(31,32)26-12-8-10-22-11-12)7-6-15(18(19)20-24-27-28-25-20)13-3-1-5-16-14(13)4-2-9-23-16/h1-7,9,12,20,22,24-28H,8,10-11H2,(H2,21,29,30)/t12-/m1/s1
InChIKeyCCEMFTWKOPFOER-GFCCVEGCSA-N
XLogP-0.69
TPSA179.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 5-0.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269229) is 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(-c2cccc3ncccc23)c1C1NNNN1.
What is the InChIKey of 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is CCEMFTWKOPFOER-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24N8O4S2/c21-33(29,30)19-17(34(31,32)26-12-8-10-22-11-12)7-6-15(18(19)20-24-27-28-25-20)13-3-1-5-16-14(13)4-2-9-23-16/h1-7,9,12,20,22,24-28H,8,10-11H2,(H2,21,29,30)/t12-/m1/s1.
What are the key properties of 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 504.60 g/mol, XLogP of -0.69, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3R)-pyrrolidin-3-yl]-4-quinolin-5-yl-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).