(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C16H18FN5O3S — CID 24596233

IUPAC(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESNc1nccnc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H18FN5O3S/c17-12-2-4-13(5-3-12)26(24,25)22-9-1-8-21(10-11-22)16(23)14-15(18)20-7-6-19-14/h2-7H,1,8-11H2,(H2,18,20)
InChIKeyZBZOJPBLKMBHAC-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.73
Rot. Bonds3

About (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 24596233) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID24596233
Molecular FormulaC16H18FN5O3S
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC Name(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESNc1nccnc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H18FN5O3S/c17-12-2-4-13(5-3-12)26(24,25)22-9-1-8-21(10-11-22)16(23)14-15(18)20-7-6-19-14/h2-7H,1,8-11H2,(H2,18,20)
InChIKeyZBZOJPBLKMBHAC-UHFFFAOYSA-N
XLogP0.73
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminopyrazin-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 18274312
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 35605837
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
(3-aminopyrazin-2-yl)-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]methanone
CID 16594148
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 119696003

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 24596233) is (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Nc1nccnc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is ZBZOJPBLKMBHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c17-12-2-4-13(5-3-12)26(24,25)22-9-1-8-21(10-11-22)16(23)14-15(18)20-7-6-19-14/h2-7H,1,8-11H2,(H2,18,20).
What are the key properties of (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 379.42 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24596233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).