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

C17H21N9O4S2 — CID 135311095

IUPAC4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1ccc(-c2ccc(S(=O)(=O)NCC3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C17H21N9O4S2/c18-14-4-1-11(9-21-14)12-2-3-13(32(29,30)22-8-10-5-6-20-7-10)16(31(19,27)28)15(12)17-23-25-26-24-17/h1-4,9-10,20,22H,5-8H2,(H2,18,21)(H2,19,27,28)(H,23,24,25,26)
InChIKeyIOZRHZRRSVGYHP-UHFFFAOYSA-N
MW479.55 g/mol
LogP-0.95
Rot. Bonds7

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

4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311095) has the molecular formula C17H21N9O4S2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311095
Molecular FormulaC17H21N9O4S2
Molecular Weight479.55 g/mol
Exact Mass479.12
IUPAC Name4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1ccc(-c2ccc(S(=O)(=O)NCC3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C17H21N9O4S2/c18-14-4-1-11(9-21-14)12-2-3-13(32(29,30)22-8-10-5-6-20-7-10)16(31(19,27)28)15(12)17-23-25-26-24-17/h1-4,9-10,20,22H,5-8H2,(H2,18,21)(H2,19,27,28)(H,23,24,25,26)
InChIKeyIOZRHZRRSVGYHP-UHFFFAOYSA-N
XLogP-0.95
TPSA211.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311095) is 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1ccc(-c2ccc(S(=O)(=O)NCC3CCNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.
What is the InChIKey of 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is IOZRHZRRSVGYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O4S2/c18-14-4-1-11(9-21-14)12-2-3-13(32(29,30)22-8-10-5-6-20-7-10)16(31(19,27)28)15(12)17-23-25-26-24-17/h1-4,9-10,20,22H,5-8H2,(H2,18,21)(H2,19,27,28)(H,23,24,25,26).
What are the key properties of 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 479.55 g/mol, XLogP of -0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-pyridinyl)-1-N-(pyrrolidin-3-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).