[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone

C19H19FN6O3S — CID 154749674

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nn[nH]n2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN6O3S/c20-16-6-8-17(9-7-16)30(28,29)26-11-1-10-25(12-13-26)19(27)15-4-2-14(3-5-15)18-21-23-24-22-18/h2-9H,1,10-13H2,(H,21,22,23,24)
InChIKeyZAZPTJBJABHORG-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.54
Rot. Bonds4

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 154749674) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID154749674
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nn[nH]n2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN6O3S/c20-16-6-8-17(9-7-16)30(28,29)26-11-1-10-25(12-13-26)19(27)15-4-2-14(3-5-15)18-21-23-24-22-18/h2-9H,1,10-13H2,(H,21,22,23,24)
InChIKeyZAZPTJBJABHORG-UHFFFAOYSA-N
XLogP1.54
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55623150
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24552260
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone (CID 154749674) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2nn[nH]n2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is ZAZPTJBJABHORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c20-16-6-8-17(9-7-16)30(28,29)26-11-1-10-25(12-13-26)19(27)15-4-2-14(3-5-15)18-21-23-24-22-18/h2-9H,1,10-13H2,(H,21,22,23,24).
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 430.47 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 154749674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).