tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate

C17H22BrF2N3O4S — CID 123949429

IUPACtert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate
SMILESCN1CC(NC(=O)OC(C)(C)C)=NC(C)(c2cc(Br)c(F)cc2F)CS1(=O)=O
InChIInChI=1S/C17H22BrF2N3O4S/c1-16(2,3)27-15(24)21-14-8-23(5)28(25,26)9-17(4,22-14)10-6-11(18)13(20)7-12(10)19/h6-7H,8-9H2,1-5H3,(H,21,22,24)
InChIKeyPXFPLRHIFJGVQL-UHFFFAOYSA-N
MW482.35 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate

tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate (PubChem CID 123949429) has the molecular formula C17H22BrF2N3O4S and a molecular weight of 482.35 g/mol. Its IUPAC name is tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate
PubChem CID123949429
Molecular FormulaC17H22BrF2N3O4S
Molecular Weight482.35 g/mol
Exact Mass481.05
IUPAC Nametert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate
SMILESCN1CC(NC(=O)OC(C)(C)C)=NC(C)(c2cc(Br)c(F)cc2F)CS1(=O)=O
InChIInChI=1S/C17H22BrF2N3O4S/c1-16(2,3)27-15(24)21-14-8-23(5)28(25,26)9-17(4,22-14)10-6-11(18)13(20)7-12(10)19/h6-7H,8-9H2,1-5H3,(H,21,22,24)
InChIKeyPXFPLRHIFJGVQL-UHFFFAOYSA-N
XLogP3.14
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-Bromo-2-fluoro-phenyl)-5-tert-butoxycarbonylamino-3-difluoromethyl-3,6-dihydro-2H-pyrazine-1-carboxylic acid tert-butyl ester
CID 67297468
tert-butyl N-[(5R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68109002
tert-butyl N-[(5R)-5-(5-bromo-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111275
tert-butyl N-[5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411207
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715711
tert-butyl N-[(2S,3R)-3-(5-bromo-2-fluorophenyl)-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715716
tert-butyl N-[(2R,3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamate
CID 86715922
tert-butyl N-[(6R)-6-(5-bromo-2-fluorophenyl)-6-methyl-4,4-dioxo-4lambda6-thia-7-azaspiro[2.5]oct-7-en-8-yl]carbamate
CID 86715944
[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173021
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
tert-butyl N-[(4R)-4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamate
CID 118191557
tert-butyl N-[(1R,5R,6S)-5-(5-bromo-2-fluorophenyl)-2,2,5-trimethyl-1-oxo-1lambda6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126583813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate (CID 123949429) is tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate is CN1CC(NC(=O)OC(C)(C)C)=NC(C)(c2cc(Br)c(F)cc2F)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate?
The InChIKey is PXFPLRHIFJGVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2N3O4S/c1-16(2,3)27-15(24)21-14-8-23(5)28(25,26)9-17(4,22-14)10-6-11(18)13(20)7-12(10)19/h6-7H,8-9H2,1-5H3,(H,21,22,24).
What are the key properties of tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate?
tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate has a molecular weight of 482.35 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-bromo-2,4-difluorophenyl)-2,6-dimethyl-1,1-dioxo-3,7-dihydro-1,2,5-thiadiazepin-4-yl]carbamate is sourced from PubChem (CID 123949429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).