2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid

C13H21BrN4O5S — CID 170169903

IUPAC2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid
SMILESCC(C)N(CCOc1ncc(Br)cc1NS(=O)(=O)CCN)C(=O)O
InChIInChI=1S/C13H21BrN4O5S/c1-9(2)18(13(19)20)4-5-23-12-11(7-10(14)8-16-12)17-24(21,22)6-3-15/h7-9,17H,3-6,15H2,1-2H3,(H,19,20)
InChIKeyWMNQZWCQRFCNOD-UHFFFAOYSA-N
MW425.31 g/mol
LogP1.31
Rot. Bonds9

About 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid

2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid (PubChem CID 170169903) has the molecular formula C13H21BrN4O5S and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid
PubChem CID170169903
Molecular FormulaC13H21BrN4O5S
Molecular Weight425.31 g/mol
Exact Mass424.04
IUPAC Name2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid
SMILESCC(C)N(CCOc1ncc(Br)cc1NS(=O)(=O)CCN)C(=O)O
InChIInChI=1S/C13H21BrN4O5S/c1-9(2)18(13(19)20)4-5-23-12-11(7-10(14)8-16-12)17-24(21,22)6-3-15/h7-9,17H,3-6,15H2,1-2H3,(H,19,20)
InChIKeyWMNQZWCQRFCNOD-UHFFFAOYSA-N
XLogP1.31
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid
CID 170170288
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-[[5-bromo-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
CID 167573930
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate
CID 146211547
tert-butyl N-[2-[(5-bromo-3-iodo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate;tert-butyl N-[2-[[5-bromo-3-(propan-2-ylsulfonylamino)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;methane;pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontayne;propane-2-sulfonamide
CID 167605831
N-[5-bromo-2-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]methanesulfonamide;tert-butyl N-[2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl]-N-propan-2-ylcarbamate;henhexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontayne;methane;octahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106-tripentacontayne
CID 167654192
N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 165373769
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-tert-butylbenzenesulfonamide
CID 146211765
N-[2-[(5-bromo-3-chloro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 103583744
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-fluoro-5-methylbenzenesulfonamide
CID 167561111
2-amino-N-(3-bromo-5-methylphenyl)ethanesulfonamide
CID 107582977
azane;N-(5-bromo-2-methoxy-3-pyridinyl)methanesulfonamide
CID 175114352

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid?
The IUPAC name of 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid (CID 170169903) is 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid?
The canonical SMILES for 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid is CC(C)N(CCOc1ncc(Br)cc1NS(=O)(=O)CCN)C(=O)O.
What is the InChIKey of 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid?
The InChIKey is WMNQZWCQRFCNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O5S/c1-9(2)18(13(19)20)4-5-23-12-11(7-10(14)8-16-12)17-24(21,22)6-3-15/h7-9,17H,3-6,15H2,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid?
2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid has a molecular weight of 425.31 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethylsulfonylamino)-5-bromo-2-pyridinyl]oxy]ethyl-propan-2-ylcarbamic acid is sourced from PubChem (CID 170169903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).