tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate

C20H30FN3O5S — CID 110497987

IUPACtert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30FN3O5S/c1-5-17(22-30(27,28)16-9-7-15(21)8-10-16)18(25)23-11-6-12-24(14-13-23)19(26)29-20(2,3)4/h7-10,17,22H,5-6,11-14H2,1-4H3
InChIKeyDKHVIRWWBVNBAS-UHFFFAOYSA-N
MW443.54 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110497987) has the molecular formula C20H30FN3O5S and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110497987
Molecular FormulaC20H30FN3O5S
Molecular Weight443.54 g/mol
Exact Mass443.19
IUPAC Nametert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30FN3O5S/c1-5-17(22-30(27,28)16-9-7-15(21)8-10-16)18(25)23-11-6-12-24(14-13-23)19(26)29-20(2,3)4/h7-10,17,22H,5-6,11-14H2,1-4H3
InChIKeyDKHVIRWWBVNBAS-UHFFFAOYSA-N
XLogP2.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
4-fluoro-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 110497930
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
CID 110497948
4-fluoro-N-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 110497991
4-fluoro-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 93417335
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
4-tert-butyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 110351459
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
tert-butyl 4-[2-[(4-fluorophenyl)sulfamoyl]ethyl]piperazine-1-carboxylate
CID 22718347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate (CID 110497987) is tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DKHVIRWWBVNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O5S/c1-5-17(22-30(27,28)16-9-7-15(21)8-10-16)18(25)23-11-6-12-24(14-13-23)19(26)29-20(2,3)4/h7-10,17,22H,5-6,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-fluorophenyl)sulfonylamino]butanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110497987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).