[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone

C21H25FN2O3S2 — CID 55825618

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O3S2/c1-16(2)28-19-8-4-17(5-9-19)21(25)23-12-3-13-24(15-14-23)29(26,27)20-10-6-18(22)7-11-20/h4-11,16H,3,12-15H2,1-2H3
InChIKeyHNGVKLXWOFBYHE-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.86
Rot. Bonds5

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone (PubChem CID 55825618) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
PubChem CID55825618
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O3S2/c1-16(2)28-19-8-4-17(5-9-19)21(25)23-12-3-13-24(15-14-23)29(26,27)20-10-6-18(22)7-11-20/h4-11,16H,3,12-15H2,1-2H3
InChIKeyHNGVKLXWOFBYHE-UHFFFAOYSA-N
XLogP3.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2664177
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 55825746
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 154749674
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone (CID 55825618) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone is CC(C)Sc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
The InChIKey is HNGVKLXWOFBYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c1-16(2)28-19-8-4-17(5-9-19)21(25)23-12-3-13-24(15-14-23)29(26,27)20-10-6-18(22)7-11-20/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone has a molecular weight of 436.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone is sourced from PubChem (CID 55825618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).