1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane

C19H20ClN5O2S — CID 53181810

IUPAC1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2cc(-c3ccccn3)[nH]n2)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-15-5-7-16(8-6-15)28(26,27)25-11-3-10-24(12-13-25)19-14-18(22-23-19)17-4-1-2-9-21-17/h1-2,4-9,14H,3,10-13H2,(H,22,23)
InChIKeyKPCRIDONUCDACZ-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.03
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane

1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane (PubChem CID 53181810) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane
PubChem CID53181810
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2cc(-c3ccccn3)[nH]n2)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-15-5-7-16(8-6-15)28(26,27)25-11-3-10-24(12-13-25)19-14-18(22-23-19)17-4-1-2-9-21-17/h1-2,4-9,14H,3,10-13H2,(H,22,23)
InChIKeyKPCRIDONUCDACZ-UHFFFAOYSA-N
XLogP3.03
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]quinoxaline
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3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-pyridin-2-ylpyridazine
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1-(4-chlorophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
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1-(benzenesulfonyl)-4-(4-methyl-2-pyridinyl)-1,4-diazepane
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1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
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[6-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyridinyl]boronic acid
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1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
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7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane (CID 53181810) is 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane is O=S(=O)(c1ccc(Cl)cc1)N1CCCN(c2cc(-c3ccccn3)[nH]n2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane?
The InChIKey is KPCRIDONUCDACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c20-15-5-7-16(8-6-15)28(26,27)25-11-3-10-24(12-13-25)19-14-18(22-23-19)17-4-1-2-9-21-17/h1-2,4-9,14H,3,10-13H2,(H,22,23).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane?
1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane has a molecular weight of 417.92 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-(5-pyridin-2-yl-1H-pyrazol-3-yl)-1,4-diazepane is sourced from PubChem (CID 53181810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).