tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C26H37BN2O4S — CID 146169782

IUPACtert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCN(C)Cc1ccccc1Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H37BN2O4S/c1-24(2,3)31-23(30)28-20-16-19(27-32-25(4,5)26(6,7)33-27)14-15-22(20)34-21-13-11-10-12-18(21)17-29(8)9/h10-16H,17H2,1-9H3,(H,28,30)
InChIKeyJSAPXJBBGJYEMU-UHFFFAOYSA-N
MW484.47 g/mol
LogP5.55
Rot. Bonds6

About tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 146169782) has the molecular formula C26H37BN2O4S and a molecular weight of 484.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID146169782
Molecular FormulaC26H37BN2O4S
Molecular Weight484.47 g/mol
Exact Mass484.26
IUPAC Nametert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCN(C)Cc1ccccc1Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H37BN2O4S/c1-24(2,3)31-23(30)28-20-16-19(27-32-25(4,5)26(6,7)33-27)14-15-22(20)34-21-13-11-10-12-18(21)17-29(8)9/h10-16H,17H2,1-9H3,(H,28,30)
InChIKeyJSAPXJBBGJYEMU-UHFFFAOYSA-N
XLogP5.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 146169782) is tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CN(C)Cc1ccccc1Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is JSAPXJBBGJYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN2O4S/c1-24(2,3)31-23(30)28-20-16-19(27-32-25(4,5)26(6,7)33-27)14-15-22(20)34-21-13-11-10-12-18(21)17-29(8)9/h10-16H,17H2,1-9H3,(H,28,30).
What are the key properties of tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 484.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 146169782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).