2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate

C21H24FN3O5S — CID 6096725

IUPAC2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN3O5S/c1-16-2-8-19(9-3-16)31(28,29)25-11-10-20(26)24(12-13-25)14-15-30-21(27)23-18-6-4-17(22)5-7-18/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyDBOIRMRDVWDZMC-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate

2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate (PubChem CID 6096725) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate
PubChem CID6096725
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FN3O5S/c1-16-2-8-19(9-3-16)31(28,29)25-11-10-20(26)24(12-13-25)14-15-30-21(27)23-18-6-4-17(22)5-7-18/h2-9H,10-15H2,1H3,(H,23,27)
InChIKeyDBOIRMRDVWDZMC-UHFFFAOYSA-N
XLogP2.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate (CID 6096725) is 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate?
The InChIKey is DBOIRMRDVWDZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-16-2-8-19(9-3-16)31(28,29)25-11-10-20(26)24(12-13-25)14-15-30-21(27)23-18-6-4-17(22)5-7-18/h2-9H,10-15H2,1H3,(H,23,27).
What are the key properties of 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate?
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate has a molecular weight of 449.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 6096725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).