tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C18H29BN2O6S2 — CID 170809676

IUPACtert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(S(N)(=O)=O)s1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H29BN2O6S2/c1-16(2,3)25-15(22)21-11-12(19-26-17(4,5)18(6,7)27-19)10-13-8-9-14(28-13)29(20,23)24/h8-10H,11H2,1-7H3,(H,21,22)(H2,20,23,24)
InChIKeyKOQQTFJGFLLGAQ-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809676) has the molecular formula C18H29BN2O6S2 and a molecular weight of 444.38 g/mol. Its IUPAC name is tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809676
Molecular FormulaC18H29BN2O6S2
Molecular Weight444.38 g/mol
Exact Mass444.16
IUPAC Nametert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(S(N)(=O)=O)s1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H29BN2O6S2/c1-16(2,3)25-15(22)21-11-12(19-26-17(4,5)18(6,7)27-19)10-13-8-9-14(28-13)29(20,23)24/h8-10H,11H2,1-7H3,(H,21,22)(H2,20,23,24)
InChIKeyKOQQTFJGFLLGAQ-UHFFFAOYSA-N
XLogP2.93
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-acetylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809200
5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-sulfonamide
CID 170803160
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
tert-butyl N-[3-(5-formylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809018
tert-butyl N-[3-(2-chloro-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809120
3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170809998
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809676) is tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1ccc(S(N)(=O)=O)s1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is KOQQTFJGFLLGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O6S2/c1-16(2,3)25-15(22)21-11-12(19-26-17(4,5)18(6,7)27-19)10-13-8-9-14(28-13)29(20,23)24/h8-10H,11H2,1-7H3,(H,21,22)(H2,20,23,24).
What are the key properties of tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 444.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-sulfamoylthiophen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).