tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride

C29H35Br2Cl3N2O9S — CID 159814926

IUPACtert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.[2H]C1(O)c2cc(Br)cc(Cl)c2OC1CNC(=O)OC(C)(C)C.[2H]c1c(CNC(=O)OC(C)(C)C)oc2c(Cl)cc(Br)cc12
InChIInChI=1S/C14H17BrClNO4.C14H15BrClNO3.CH3ClO2S/c1-14(2,3)21-13(19)17-6-10-11(18)8-4-7(15)5-9(16)12(8)20-10;1-14(2,3)20-13(18)17-7-10-5-8-4-9(15)6-11(16)12(8)19-10;1-5(2,3)4/h4-5,10-11,18H,6H2,1-3H3,(H,17,19);4-6H,7H2,1-3H3,(H,17,18);1H3/i11D;5D;
InChIKeyNLMPLVKELKLWHO-MWWLOVCFSA-N
MW855.85 g/mol
LogP8.48
Rot. Bonds4

About tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride

tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride (PubChem CID 159814926) has the molecular formula C29H35Br2Cl3N2O9S and a molecular weight of 855.85 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride
PubChem CID159814926
Molecular FormulaC29H35Br2Cl3N2O9S
Molecular Weight855.85 g/mol
Exact Mass851.96
IUPAC Nametert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride
SMILESCS(=O)(=O)Cl.[2H]C1(O)c2cc(Br)cc(Cl)c2OC1CNC(=O)OC(C)(C)C.[2H]c1c(CNC(=O)OC(C)(C)C)oc2c(Cl)cc(Br)cc12
InChIInChI=1S/C14H17BrClNO4.C14H15BrClNO3.CH3ClO2S/c1-14(2,3)21-13(19)17-6-10-11(18)8-4-7(15)5-9(16)12(8)20-10;1-14(2,3)20-13(18)17-7-10-5-8-4-9(15)6-11(16)12(8)19-10;1-5(2,3)4/h4-5,10-11,18H,6H2,1-3H3,(H,17,19);4-6H,7H2,1-3H3,(H,17,18);1H3/i11D;5D;
InChIKeyNLMPLVKELKLWHO-MWWLOVCFSA-N
XLogP8.48
TPSA153.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.85
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride with MolForge

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Related Compounds

tert-butyl N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1-benzofuran-2-yl]methyl]carbamate
CID 153469766
tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
methyl 2-(aminomethyl)-1-benzofuran-7-carboxylate;methyl 5-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-7-carboxylate
CID 175764923
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
CID 123327050
CID 123327050
tert-butyl N-[(7-bromo-5-chloro-4-oxo-3H-phthalazin-1-yl)methyl]carbamate
CID 165123298
5-bromo-7-chloro-N-methoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 83049820
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride?
The IUPAC name of tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride (CID 159814926) is tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride is CS(=O)(=O)Cl.[2H]C1(O)c2cc(Br)cc(Cl)c2OC1CNC(=O)OC(C)(C)C.[2H]c1c(CNC(=O)OC(C)(C)C)oc2c(Cl)cc(Br)cc12.
What is the InChIKey of tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride?
The InChIKey is NLMPLVKELKLWHO-MWWLOVCFSA-N. The full InChI is InChI=1S/C14H17BrClNO4.C14H15BrClNO3.CH3ClO2S/c1-14(2,3)21-13(19)17-6-10-11(18)8-4-7(15)5-9(16)12(8)20-10;1-14(2,3)20-13(18)17-7-10-5-8-4-9(15)6-11(16)12(8)19-10;1-5(2,3)4/h4-5,10-11,18H,6H2,1-3H3,(H,17,19);4-6H,7H2,1-3H3,(H,17,18);1H3/i11D;5D;.
What are the key properties of tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride?
tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride has a molecular weight of 855.85 g/mol, XLogP of 8.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methyl]carbamate;tert-butyl N-[(5-bromo-7-chloro-3-deuterio-3-hydroxy-2H-1-benzofuran-2-yl)methyl]carbamate;methanesulfonyl chloride is sourced from PubChem (CID 159814926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).