1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C18H23N9O4S2 — CID 139269225

IUPAC1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(-c2cnc3cc[nH]c3c2)c1C1NNNN1
InChIInChI=1S/C18H23N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,18,20-21,23-27H,3,5,9H2,(H2,19,28,29)/t11-/m1/s1
InChIKeyGGZXXSAHXQIJRH-LLVKDONJSA-N
MW493.58 g/mol
LogP-1.37
Rot. Bonds6

About 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269225) has the molecular formula C18H23N9O4S2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269225
Molecular FormulaC18H23N9O4S2
Molecular Weight493.58 g/mol
Exact Mass493.13
IUPAC Name1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(-c2cnc3cc[nH]c3c2)c1C1NNNN1
InChIInChI=1S/C18H23N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,18,20-21,23-27H,3,5,9H2,(H2,19,28,29)/t11-/m1/s1
InChIKeyGGZXXSAHXQIJRH-LLVKDONJSA-N
XLogP-1.37
TPSA195.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 5-1.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide with MolForge

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Related Compounds

4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
2,4-difluoro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79684830
4-imidazo[1,2-a]pyridin-8-yl-1-N-[(3R)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159547538
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
CID 139269245
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
4-(2-amino-1-methylbenzimidazol-4-yl)-1-N-[(3S)-pyrrolidin-3-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 159969053
2,3,4-trifluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55068837
4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155338609
3-[4-(1-pyrrolidin-3-ylazetidin-3-yl)phenyl]-2-(tetrazolidin-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 134823769
4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311867

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269225) is 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(-c2cnc3cc[nH]c3c2)c1C1NNNN1.
What is the InChIKey of 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is GGZXXSAHXQIJRH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23N9O4S2/c19-32(28,29)17-15(33(30,31)25-11-3-5-20-9-11)2-1-12(16(17)18-23-26-27-24-18)10-7-14-13(22-8-10)4-6-21-14/h1-2,4,6-8,11,18,20-21,23-27H,3,5,9H2,(H2,19,28,29)/t11-/m1/s1.
What are the key properties of 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 493.58 g/mol, XLogP of -1.37, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3R)-pyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).