tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate

C23H24BrN3O3S3 — CID 59733687

IUPACtert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
SMILESCSc1sc(/C(N)=N/C(=O)OC(C)(C)C)cc1S(=O)(=Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C23H24BrN3O3S3/c1-23(2,3)30-22(28)26-20(25)18-14-19(21(31-4)32-18)33(29,17-12-8-9-15(24)13-17)27-16-10-6-5-7-11-16/h5-14H,1-4H3,(H2,25,26,28)
InChIKeyKPIMVLXIXNOCAU-UHFFFAOYSA-N
MW566.57 g/mol
LogP7.09
Rot. Bonds5

About tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate (PubChem CID 59733687) has the molecular formula C23H24BrN3O3S3 and a molecular weight of 566.57 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
PubChem CID59733687
Molecular FormulaC23H24BrN3O3S3
Molecular Weight566.57 g/mol
Exact Mass565.02
IUPAC Nametert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
SMILESCSc1sc(/C(N)=N/C(=O)OC(C)(C)C)cc1S(=O)(=Nc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C23H24BrN3O3S3/c1-23(2,3)30-22(28)26-20(25)18-14-19(21(31-4)32-18)33(29,17-12-8-9-15(24)13-17)27-16-10-6-5-7-11-16/h5-14H,1-4H3,(H2,25,26,28)
InChIKeyKPIMVLXIXNOCAU-UHFFFAOYSA-N
XLogP7.09
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide
CID 11852589
4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 11852588
tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
CID 68955268
N-[3-[[(3-bromophenyl)-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-oxo-λ6-sulfanylidene]amino]sulfonylphenyl]acetamide
CID 11851889
tert-butyl N-[amino-[5-methylsulfanyl-4-[3-[2-methyl-6-[4-(2-trityltetrazol-5-yl)butylcarbamoylamino]phenyl]phenyl]sulfonylthiophen-2-yl]methylidene]carbamate
CID 86590791
4-[S-(3-bromophenyl)-N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide;trifluoro(hydroperoxy)methane
CID 159547603
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
methyl (2S)-2-[[2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1-benzothiophen-4-yl]oxy]-2-phenylacetate
CID 97170220
ethyl 6-[[3-methyl-2-[3-[5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-2-methylsulfanylthiophen-3-yl]sulfonylphenyl]-5-(2-trimethylsilylethoxycarbonylamino)phenyl]carbamoylamino]hexanoate
CID 68953129
tert-butyl N-[1-(3-bromophenyl)-2,2-difluoroethylidene]carbamate
CID 86650254
tert-butyl (NZ)-N-[amino-[4-(2-hydroxy-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528702
tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528711

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate (CID 59733687) is tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate is CSc1sc(/C(N)=N/C(=O)OC(C)(C)C)cc1S(=O)(=Nc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate?
The InChIKey is KPIMVLXIXNOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3S3/c1-23(2,3)30-22(28)26-20(25)18-14-19(21(31-4)32-18)33(29,17-12-8-9-15(24)13-17)27-16-10-6-5-7-11-16/h5-14H,1-4H3,(H2,25,26,28).
What are the key properties of tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate has a molecular weight of 566.57 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate is sourced from PubChem (CID 59733687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).