8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one

C24H28FN5O3S — CID 110200910

IUPAC8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1
InChIInChI=1S/C24H28FN5O3S/c25-21-9-7-19(8-10-21)24-20(17-27-28-24)18-29-13-4-14-30(15-11-23(31)26-12-16-29)34(32,33)22-5-2-1-3-6-22/h1-3,5-10,17H,4,11-16,18H2,(H,26,31)(H,27,28)
InChIKeyBVZKEQDMWSCQLP-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.62
Rot. Bonds5

About 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one

8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one (PubChem CID 110200910) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one
PubChem CID110200910
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one
SMILESO=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1
InChIInChI=1S/C24H28FN5O3S/c25-21-9-7-19(8-10-21)24-20(17-27-28-24)18-29-13-4-14-30(15-11-23(31)26-12-16-29)34(32,33)22-5-2-1-3-6-22/h1-3,5-10,17H,4,11-16,18H2,(H,26,31)(H,27,28)
InChIKeyBVZKEQDMWSCQLP-UHFFFAOYSA-N
XLogP2.62
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-fluorobenzyl)piperidine-3-carboxamide
CID 16194404
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 53325446
5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-phenyl-1,5-diazecan-2-one
CID 110200153
[4-(benzenesulfonyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 17412557
3-{1-[(3-Fluorophenyl)sulfonyl]-3-piperidyl}-N~1~-[(5-methyl-1H-pyrazol-4-YL)methyl]propanamide
CID 91913356
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201794
1-[4-[[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]butan-1-one
CID 172433270
8-(benzenesulfonyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
CID 110200912
8-(methylsulfonyl)-7-phenyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4,8-triazacycloundecan-5-one
CID 110201797
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 17437544
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 17509104
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 17514781

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one (CID 110200910) is 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one is O=C1CCN(S(=O)(=O)c2ccccc2)CCCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1.
What is the InChIKey of 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one?
The InChIKey is BVZKEQDMWSCQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c25-21-9-7-19(8-10-21)24-20(17-27-28-24)18-29-13-4-14-30(15-11-23(31)26-12-16-29)34(32,33)22-5-2-1-3-6-22/h1-3,5-10,17H,4,11-16,18H2,(H,26,31)(H,27,28).
What are the key properties of 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one?
8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one has a molecular weight of 485.59 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).