1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane

C17H23FN4O3S — CID 71790556

IUPAC1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H23FN4O3S/c1-25-16-5-4-15(18)14-17(16)26(23,24)22-9-3-7-20(11-13-22)10-12-21-8-2-6-19-21/h2,4-6,8,14H,3,7,9-13H2,1H3
InChIKeyKXCNSHRNEIRBLU-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.43
Rot. Bonds6

About 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane

1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane (PubChem CID 71790556) has the molecular formula C17H23FN4O3S and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
PubChem CID71790556
Molecular FormulaC17H23FN4O3S
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC Name1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H23FN4O3S/c1-25-16-5-4-15(18)14-17(16)26(23,24)22-9-3-7-20(11-13-22)10-12-21-8-2-6-19-21/h2,4-6,8,14H,3,7,9-13H2,1H3
InChIKeyKXCNSHRNEIRBLU-UHFFFAOYSA-N
XLogP1.43
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-ethylpyrazol-4-yl)-4-methoxybenzenesulfonamide
CID 31912961
N-[2-(4-fluorophenoxy)ethyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 45822310
N-[3-(4-fluorophenoxy)propyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 45825514
N,N-dimethyl-4-[2-(2-pyrazol-1-ylethylamino)ethoxy]benzenesulfonamide
CID 56802965
1-(2-(1H-pyrazol-1-yl)ethyl)-4-((4-(trifluoromethoxy)phenyl)sulfonyl)piperazine
CID 71783851
N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-2-(trifluoromethoxy)benzenesulfonamide
CID 71810318
1-((4-ethoxy-3-fluorophenyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266987
1-(2-(1H-pyrazol-1-yl)ethyl)-4-((2-ethoxyphenyl)sulfonyl)piperazine
CID 71783852
1-{2-[4-(m-Methoxyphenylsulfonyl)-1,4-diazepan-1-yl]ethyl}-3,5-dimethylpyrazole
CID 71790618
1-((2-methoxy-5-methylphenyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266977
1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((2-phenoxyethyl)sulfonyl)-1,4-diazepane
CID 91629452
5-fluoro-2-methoxy-N-(2-(6-oxo-3-(1H-pyrazol-1-yl)pyridazin-1(6H)-yl)ethyl)benzenesulfonamide
CID 56765830

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane (CID 71790556) is 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane is COc1ccc(F)cc1S(=O)(=O)N1CCCN(CCn2cccn2)CC1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The InChIKey is KXCNSHRNEIRBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3S/c1-25-16-5-4-15(18)14-17(16)26(23,24)22-9-3-7-20(11-13-22)10-12-21-8-2-6-19-21/h2,4-6,8,14H,3,7,9-13H2,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane has a molecular weight of 382.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-(2-pyrazol-1-ylethyl)-1,4-diazepane is sourced from PubChem (CID 71790556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).