4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C16H19N9O4S2 — CID 135311475

IUPAC4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1cccc(-c2ccc(S(=O)(=O)N[C@@H]3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)n1
InChIInChI=1S/C16H19N9O4S2/c17-13-3-1-2-11(20-13)10-4-5-12(31(28,29)23-9-6-7-19-8-9)15(30(18,26)27)14(10)16-21-24-25-22-16/h1-5,9,19,23H,6-8H2,(H2,17,20)(H2,18,26,27)(H,21,22,24,25)/t9-/m1/s1
InChIKeyWEEHEDJDVSMSOI-SECBINFHSA-N
MW465.52 g/mol
LogP-1.20
Rot. Bonds6

About 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311475) has the molecular formula C16H19N9O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311475
Molecular FormulaC16H19N9O4S2
Molecular Weight465.52 g/mol
Exact Mass465.10
IUPAC Name4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1cccc(-c2ccc(S(=O)(=O)N[C@@H]3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)n1
InChIInChI=1S/C16H19N9O4S2/c17-13-3-1-2-11(20-13)10-4-5-12(31(28,29)23-9-6-7-19-8-9)15(30(18,26)27)14(10)16-21-24-25-22-16/h1-5,9,19,23H,6-8H2,(H2,17,20)(H2,18,26,27)(H,21,22,24,25)/t9-/m1/s1
InChIKeyWEEHEDJDVSMSOI-SECBINFHSA-N
XLogP-1.20
TPSA211.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311475) is 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1cccc(-c2ccc(S(=O)(=O)N[C@@H]3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)n1.
What is the InChIKey of 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is WEEHEDJDVSMSOI-SECBINFHSA-N. The full InChI is InChI=1S/C16H19N9O4S2/c17-13-3-1-2-11(20-13)10-4-5-12(31(28,29)23-9-6-7-19-8-9)15(30(18,26)27)14(10)16-21-24-25-22-16/h1-5,9,19,23H,6-8H2,(H2,17,20)(H2,18,26,27)(H,21,22,24,25)/t9-/m1/s1.
What are the key properties of 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 465.52 g/mol, XLogP of -1.20, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-pyridinyl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).