3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride

C20H20F3N5O3S — CID 167312325

IUPAC3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride
SMILESCCCC[C@@H](Cc1c(F)cc(-c2cccc(S(=O)(=O)F)c2)cc1F)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C20H20F3N5O3S/c1-2-3-5-13(19(29)24-20-25-27-28-26-20)9-16-17(21)10-14(11-18(16)22)12-6-4-7-15(8-12)32(23,30)31/h4,6-8,10-11,13H,2-3,5,9H2,1H3,(H2,24,25,26,27,28,29)/t13-/m0/s1
InChIKeyBWWWIQSHXJUWBT-ZDUSSCGKSA-N
MW467.47 g/mol
LogP3.79
Rot. Bonds9

About 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride

3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride (PubChem CID 167312325) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride
PubChem CID167312325
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride
SMILESCCCC[C@@H](Cc1c(F)cc(-c2cccc(S(=O)(=O)F)c2)cc1F)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C20H20F3N5O3S/c1-2-3-5-13(19(29)24-20-25-27-28-26-20)9-16-17(21)10-14(11-18(16)22)12-6-4-7-15(8-12)32(23,30)31/h4,6-8,10-11,13H,2-3,5,9H2,1H3,(H2,24,25,26,27,28,29)/t13-/m0/s1
InChIKeyBWWWIQSHXJUWBT-ZDUSSCGKSA-N
XLogP3.79
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride (CID 167312325) is 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride is CCCC[C@@H](Cc1c(F)cc(-c2cccc(S(=O)(=O)F)c2)cc1F)C(=O)Nc1nn[nH]n1.
What is the InChIKey of 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride?
The InChIKey is BWWWIQSHXJUWBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-2-3-5-13(19(29)24-20-25-27-28-26-20)9-16-17(21)10-14(11-18(16)22)12-6-4-7-15(8-12)32(23,30)31/h4,6-8,10-11,13H,2-3,5,9H2,1H3,(H2,24,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride?
3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride has a molecular weight of 467.47 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(2S)-2-(2H-tetrazol-5-ylcarbamoyl)hexyl]phenyl]benzenesulfonyl fluoride is sourced from PubChem (CID 167312325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).