N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

C21H19FN6O3S — CID 46891536

IUPACN-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)c(F)c2)Cc2ccccn2)cc1
InChIInChI=1S/C21H19FN6O3S/c1-31-17-6-8-18(9-7-17)32(29,30)28(14-16-4-2-3-11-23-16)13-15-5-10-19(20(22)12-15)21-24-26-27-25-21/h2-12H,13-14H2,1H3,(H,24,25,26,27)
InChIKeyCBJBNXDBGFACAG-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.80
Rot. Bonds8

About N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 46891536) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID46891536
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC NameN-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)c(F)c2)Cc2ccccn2)cc1
InChIInChI=1S/C21H19FN6O3S/c1-31-17-6-8-18(9-7-17)32(29,30)28(14-16-4-2-3-11-23-16)13-15-5-10-19(20(22)12-15)21-24-26-27-25-21/h2-12H,13-14H2,1H3,(H,24,25,26,27)
InChIKeyCBJBNXDBGFACAG-UHFFFAOYSA-N
XLogP2.80
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 46891536) is N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccc(-c3nn[nH]n3)c(F)c2)Cc2ccccn2)cc1.
What is the InChIKey of N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is CBJBNXDBGFACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-31-17-6-8-18(9-7-17)32(29,30)28(14-16-4-2-3-11-23-16)13-15-5-10-19(20(22)12-15)21-24-26-27-25-21/h2-12H,13-14H2,1H3,(H,24,25,26,27).
What are the key properties of N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 454.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 46891536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).