4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C17H26N10O4S2 — CID 139269245

IUPAC4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1ncccc1-c1ccc(S(=O)(=O)NC[C@H]2CNCCN2)c(S(N)(=O)=O)c1C1NNNN1
InChIInChI=1S/C17H26N10O4S2/c18-16-12(2-1-5-22-16)11-3-4-13(33(30,31)23-9-10-8-20-6-7-21-10)15(32(19,28)29)14(11)17-24-26-27-25-17/h1-5,10,17,20-21,23-27H,6-9H2,(H2,18,22)(H2,19,28,29)/t10-/m1/s1
InChIKeyVTCBQHZAJJQBKB-SNVBAGLBSA-N
MW498.60 g/mol
LogP-3.07
Rot. Bonds7

About 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269245) has the molecular formula C17H26N10O4S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269245
Molecular FormulaC17H26N10O4S2
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1ncccc1-c1ccc(S(=O)(=O)NC[C@H]2CNCCN2)c(S(N)(=O)=O)c1C1NNNN1
InChIInChI=1S/C17H26N10O4S2/c18-16-12(2-1-5-22-16)11-3-4-13(33(30,31)23-9-10-8-20-6-7-21-10)15(32(19,28)29)14(11)17-24-26-27-25-17/h1-5,10,17,20-21,23-27H,6-9H2,(H2,18,22)(H2,19,28,29)/t10-/m1/s1
InChIKeyVTCBQHZAJJQBKB-SNVBAGLBSA-N
XLogP-3.07
TPSA217.42 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.60
LogP ≤ 5-3.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311047
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
8-methyl-N-(pyrrolidin-2-ylmethyl)quinoline-5-sulfonamide;hydrochloride
CID 119974304
1-N-(2-aminoethyl)-4-[3-(2-amino-3-hydroxypropyl)sulfanylphenyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
CID 139269266
N-(piperidin-2-ylmethyl)quinoline-5-sulfonamide
CID 115752247
3-(2-amino-3-pyridinyl)pyridin-2-amine
CID 1236677
2-amino-5-chloro-N-[[(2S)-piperidin-2-yl]methyl]pyridine-3-sulfonamide
CID 124702622
2-amino-N-(oxolan-3-ylmethyl)pyridine-3-sulfonamide
CID 62825249
3-[2-[[(3S)-pyrrolidin-3-yl]oxymethyl]phenyl]pyridin-2-amine
CID 68927149
2-amino-N-[(3-methylcyclopentyl)methyl]pyridine-3-sulfonamide
CID 107411108
2-amino-N-[(2-methylcyclohexyl)methyl]pyridine-3-sulfonamide
CID 62147960
N-(pyrrolidin-2-ylmethyl)pyridine-2-sulfonamide;hydrochloride
CID 66570297

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269245) is 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is Nc1ncccc1-c1ccc(S(=O)(=O)NC[C@H]2CNCCN2)c(S(N)(=O)=O)c1C1NNNN1.
What is the InChIKey of 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is VTCBQHZAJJQBKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H26N10O4S2/c18-16-12(2-1-5-22-16)11-3-4-13(33(30,31)23-9-10-8-20-6-7-21-10)15(32(19,28)29)14(11)17-24-26-27-25-17/h1-5,10,17,20-21,23-27H,6-9H2,(H2,18,22)(H2,19,28,29)/t10-/m1/s1.
What are the key properties of 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 498.60 g/mol, XLogP of -3.07, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).