1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone

C20H23FN2O3S2 — CID 31794014

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H23FN2O3S2/c1-16-3-7-18(8-4-16)27-15-20(24)22-11-2-12-23(14-13-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3
InChIKeyMRZOHJNLNIPTBL-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.15
Rot. Bonds5

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 31794014) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID31794014
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H23FN2O3S2/c1-16-3-7-18(8-4-16)27-15-20(24)22-11-2-12-23(14-13-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3
InChIKeyMRZOHJNLNIPTBL-UHFFFAOYSA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794183
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 24552239
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55527349
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone (CID 31794014) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is MRZOHJNLNIPTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-16-3-7-18(8-4-16)27-15-20(24)22-11-2-12-23(14-13-22)28(25,26)19-9-5-17(21)6-10-19/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 422.55 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 31794014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).