1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane

C17H23FN4O2S — CID 71790568

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H23FN4O2S/c18-17-5-3-16(4-6-17)15-25(23,24)22-10-2-8-20(12-14-22)11-13-21-9-1-7-19-21/h1,3-7,9H,2,8,10-15H2
InChIKeyVYRVPPNYQHNPIZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.56
Rot. Bonds6

About 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane

1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane (PubChem CID 71790568) has the molecular formula C17H23FN4O2S and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
PubChem CID71790568
Molecular FormulaC17H23FN4O2S
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C17H23FN4O2S/c18-17-5-3-16(4-6-17)15-25(23,24)22-10-2-8-20(12-14-22)11-13-21-9-1-7-19-21/h1,3-7,9H,2,8,10-15H2
InChIKeyVYRVPPNYQHNPIZ-UHFFFAOYSA-N
XLogP1.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane (CID 71790568) is 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane is O=S(=O)(Cc1ccc(F)cc1)N1CCCN(CCn2cccn2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
The InChIKey is VYRVPPNYQHNPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S/c18-17-5-3-16(4-6-17)15-25(23,24)22-10-2-8-20(12-14-22)11-13-21-9-1-7-19-21/h1,3-7,9H,2,8,10-15H2.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane?
1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane has a molecular weight of 366.46 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-4-(2-pyrazol-1-ylethyl)-1,4-diazepane is sourced from PubChem (CID 71790568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).