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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358419
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate
CID 130358403
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate;ethane
CID 145352712
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485

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).