tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate

C18H21NO6S3 — CID 130358030

IUPACtert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate
SMILESC=CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C18H21NO6S3/c1-5-27(21,22)14-7-9-15(10-8-14)28(23,24)16-11-6-13(26-16)12-19-17(20)25-18(2,3)4/h5-11H,1,12H2,2-4H3,(H,19,20)
InChIKeyGRSSFYICTDTMSG-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate (PubChem CID 130358030) has the molecular formula C18H21NO6S3 and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate
PubChem CID130358030
Molecular FormulaC18H21NO6S3
Molecular Weight443.57 g/mol
Exact Mass443.05
IUPAC Nametert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate
SMILESC=CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)OC(C)(C)C)s2)cc1
InChIInChI=1S/C18H21NO6S3/c1-5-27(21,22)14-7-9-15(10-8-14)28(23,24)16-11-6-13(26-16)12-19-17(20)25-18(2,3)4/h5-11H,1,12H2,2-4H3,(H,19,20)
InChIKeyGRSSFYICTDTMSG-UHFFFAOYSA-N
XLogP3.52
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate (CID 130358030) is tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate is C=CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)OC(C)(C)C)s2)cc1.
What is the InChIKey of tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate?
The InChIKey is GRSSFYICTDTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S3/c1-5-27(21,22)14-7-9-15(10-8-14)28(23,24)16-11-6-13(26-16)12-19-17(20)25-18(2,3)4/h5-11H,1,12H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate has a molecular weight of 443.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 130358030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).