(2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

C16H18ClFN4O3S — CID 91629410

IUPAC(2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C16H18ClFN4O3S/c1-20-11-12(10-19-20)26(24,25)22-7-3-6-21(8-9-22)16(23)15-13(17)4-2-5-14(15)18/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyOQECCGREXLMMTF-UHFFFAOYSA-N
MW400.86 g/mol
LogP1.75
Rot. Bonds3

About (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 91629410) has the molecular formula C16H18ClFN4O3S and a molecular weight of 400.86 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID91629410
Molecular FormulaC16H18ClFN4O3S
Molecular Weight400.86 g/mol
Exact Mass400.08
IUPAC Name(2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)cn1
InChIInChI=1S/C16H18ClFN4O3S/c1-20-11-12(10-19-20)26(24,25)22-7-3-6-21(8-9-22)16(23)15-13(17)4-2-5-14(15)18/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyOQECCGREXLMMTF-UHFFFAOYSA-N
XLogP1.75
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 91629410) is (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)cn1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is OQECCGREXLMMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O3S/c1-20-11-12(10-19-20)26(24,25)22-7-3-6-21(8-9-22)16(23)15-13(17)4-2-5-14(15)18/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 400.86 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91629410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).