tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate

C17H19BrN2O4S3 — CID 68955268

IUPACtert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
SMILESCSc1sc(N=CNC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O4S3/c1-17(2,3)24-16(21)20-10-19-14-9-13(15(25-4)26-14)27(22,23)12-7-5-6-11(18)8-12/h5-10H,1-4H3,(H,19,20,21)
InChIKeyUODDQSIPPWHYJV-UHFFFAOYSA-N
MW491.45 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate

tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate (PubChem CID 68955268) has the molecular formula C17H19BrN2O4S3 and a molecular weight of 491.45 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
PubChem CID68955268
Molecular FormulaC17H19BrN2O4S3
Molecular Weight491.45 g/mol
Exact Mass489.97
IUPAC Nametert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
SMILESCSc1sc(N=CNC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C17H19BrN2O4S3/c1-17(2,3)24-16(21)20-10-19-14-9-13(15(25-4)26-14)27(22,23)12-7-5-6-11(18)8-12/h5-10H,1-4H3,(H,19,20,21)
InChIKeyUODDQSIPPWHYJV-UHFFFAOYSA-N
XLogP5.25
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl N-[(E)-[4-[3-(4-amino-2-methylphenyl)phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate
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CID 87900256
tert-butyl (NZ)-N-[amino-[4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophen-2-yl]methylidene]carbamate
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tert-butyl N-[(6-hydroxy-1-benzothiophen-2-yl)iminomethyl]carbamate
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tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
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1-bromo-3-(4-tert-butylphenyl)sulfonylbenzene
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4-[S-(3-bromophenyl)-N-phenylsulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidamide
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tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl N-[[4-[3-[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]phenyl]sulfonyl-5-methylsulfanylthiophen-2-yl]methylideneamino]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate (CID 68955268) is tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate is CSc1sc(N=CNC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
The InChIKey is UODDQSIPPWHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S3/c1-17(2,3)24-16(21)20-10-19-14-9-13(15(25-4)26-14)27(22,23)12-7-5-6-11(18)8-12/h5-10H,1-4H3,(H,19,20,21).
What are the key properties of tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate?
tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate has a molecular weight of 491.45 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-bromophenyl)sulfonyl-5-methylsulfanylthiophen-2-yl]iminomethyl]carbamate is sourced from PubChem (CID 68955268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).