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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Related Compounds

N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
Ethyl 4-[4-[(2,4-difluorophenyl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3239148
[2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]-3-phenylpropyl] N-phenylcarbamate
CID 6096714
2-[4-(4-methylphenyl)sulfonyl-7-oxo-1,4-diazepan-1-yl]ethyl N-(3,4-dimethylphenyl)carbamate
CID 6096742
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-methylphenyl)carbamate
CID 6100460
[2-[Methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 24979320
N-[(2-fluorophenyl)methyl]-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 25161691
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 162657934
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2474797
ethyl 4-{N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
CID 1129530

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).