3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H18FN7O3S — CID 122697477

IUPAC3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1ncc(CCc2ccc(CF)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1CO
InChIInChI=1S/C16H18FN7O3S/c17-6-11-4-3-10(2-1-9-5-12(8-25)15(18)20-7-9)13(14(11)28(19,26)27)16-21-23-24-22-16/h3-5,7,25H,1-2,6,8H2,(H2,18,20)(H2,19,26,27)(H,21,22,23,24)
InChIKeySFDBFEQPERHFNG-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.24
Rot. Bonds7

About 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122697477) has the molecular formula C16H18FN7O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID122697477
Molecular FormulaC16H18FN7O3S
Molecular Weight407.43 g/mol
Exact Mass407.12
IUPAC Name3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1ncc(CCc2ccc(CF)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1CO
InChIInChI=1S/C16H18FN7O3S/c17-6-11-4-3-10(2-1-9-5-12(8-25)15(18)20-7-9)13(14(11)28(19,26)27)16-21-23-24-22-16/h3-5,7,25H,1-2,6,8H2,(H2,18,20)(H2,19,26,27)(H,21,22,23,24)
InChIKeySFDBFEQPERHFNG-UHFFFAOYSA-N
XLogP0.24
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122697477) is 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1ncc(CCc2ccc(CF)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc1CO.
What is the InChIKey of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is SFDBFEQPERHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O3S/c17-6-11-4-3-10(2-1-9-5-12(8-25)15(18)20-7-9)13(14(11)28(19,26)27)16-21-23-24-22-16/h3-5,7,25H,1-2,6,8H2,(H2,18,20)(H2,19,26,27)(H,21,22,23,24).
What are the key properties of 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 407.43 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-amino-5-(hydroxymethyl)-3-pyridinyl]ethyl]-6-(fluoromethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122697477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).