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

C16H19FN4O3S — CID 78876767

IUPAC(2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cn1
InChIInChI=1S/C16H19FN4O3S/c1-19-12-13(11-18-19)25(23,24)21-8-4-7-20(9-10-21)16(22)14-5-2-3-6-15(14)17/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyITPLPHUAYYTYHS-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.10
Rot. Bonds3

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

(2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 78876767) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID78876767
Molecular FormulaC16H19FN4O3S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC Name(2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cn1
InChIInChI=1S/C16H19FN4O3S/c1-19-12-13(11-18-19)25(23,24)21-8-4-7-20(9-10-21)16(22)14-5-2-3-6-15(14)17/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyITPLPHUAYYTYHS-UHFFFAOYSA-N
XLogP1.10
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 78876767) is (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cn1.
What is the InChIKey of (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is ITPLPHUAYYTYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-19-12-13(11-18-19)25(23,24)21-8-4-7-20(9-10-21)16(22)14-5-2-3-6-15(14)17/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 366.42 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78876767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).