4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide

C14H13BrN6O3S — CID 122694025

IUPAC4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1nccc(Br)c1-c1nnnn1Cc1ccc(CO)cc1
InChIInChI=1S/C14H13BrN6O3S/c15-11-5-6-17-14(25(16,23)24)12(11)13-18-19-20-21(13)7-9-1-3-10(8-22)4-2-9/h1-6,22H,7-8H2,(H2,16,23,24)
InChIKeyDHWAWXBRCBSXAM-UHFFFAOYSA-N
MW425.27 g/mol
LogP0.69
Rot. Bonds5

About 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide

4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide (PubChem CID 122694025) has the molecular formula C14H13BrN6O3S and a molecular weight of 425.27 g/mol. Its IUPAC name is 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide
PubChem CID122694025
Molecular FormulaC14H13BrN6O3S
Molecular Weight425.27 g/mol
Exact Mass424.00
IUPAC Name4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide
SMILESNS(=O)(=O)c1nccc(Br)c1-c1nnnn1Cc1ccc(CO)cc1
InChIInChI=1S/C14H13BrN6O3S/c15-11-5-6-17-14(25(16,23)24)12(11)13-18-19-20-21(13)7-9-1-3-10(8-22)4-2-9/h1-6,22H,7-8H2,(H2,16,23,24)
InChIKeyDHWAWXBRCBSXAM-UHFFFAOYSA-N
XLogP0.69
TPSA136.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-(Hydroxymethyl)phenyl)-3-(1H-tetrazol-5-yl)pyridine-4-sulfonamide
CID 118256917
(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118257356
4-Bromo-3-[2-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide
CID 122694026
[4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 122694154
[4-[(3-Pyridin-4-yl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methanol
CID 164807054
[4-[2-(amino-methylidene-oxo-lambda6-sulfanyl)-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 157751184

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide?
The IUPAC name of 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide (CID 122694025) is 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide?
The canonical SMILES for 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide is NS(=O)(=O)c1nccc(Br)c1-c1nnnn1Cc1ccc(CO)cc1.
What is the InChIKey of 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide?
The InChIKey is DHWAWXBRCBSXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O3S/c15-11-5-6-17-14(25(16,23)24)12(11)13-18-19-20-21(13)7-9-1-3-10(8-22)4-2-9/h1-6,22H,7-8H2,(H2,16,23,24).
What are the key properties of 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide?
4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide has a molecular weight of 425.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-[[4-(hydroxymethyl)phenyl]methyl]tetrazol-5-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 122694025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).