N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide

C31H47Br3N8O12S3 — CID 167583069

IUPACN-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
SMILESCN(C)C(CO)COc1ncc(Br)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(Br)cc1NS(C)(=O)=O.CS(=O)(=O)Nc1cc(Br)cnc1OCC1CO1
InChIInChI=1S/2C11H18BrN3O4S.C9H11BrN2O4S/c1-15(2)9(6-16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-15(2)6-9(16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-17(13,14)12-8-2-6(10)3-11-9(8)16-5-7-4-15-7/h2*4-5,9,14,16H,6-7H2,1-3H3;2-3,7,12H,4-5H2,1H3
InChIKeyHLADIBMEHNOOKC-UHFFFAOYSA-N
MW1059.67 g/mol
LogP2.03
Rot. Bonds19

About N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide

N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide (PubChem CID 167583069) has the molecular formula C31H47Br3N8O12S3 and a molecular weight of 1059.67 g/mol. Its IUPAC name is N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
PubChem CID167583069
Molecular FormulaC31H47Br3N8O12S3
Molecular Weight1059.67 g/mol
Exact Mass1056.00
IUPAC NameN-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
SMILESCN(C)C(CO)COc1ncc(Br)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(Br)cc1NS(C)(=O)=O.CS(=O)(=O)Nc1cc(Br)cnc1OCC1CO1
InChIInChI=1S/2C11H18BrN3O4S.C9H11BrN2O4S/c1-15(2)9(6-16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-15(2)6-9(16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-17(13,14)12-8-2-6(10)3-11-9(8)16-5-7-4-15-7/h2*4-5,9,14,16H,6-7H2,1-3H3;2-3,7,12H,4-5H2,1H3
InChIKeyHLADIBMEHNOOKC-UHFFFAOYSA-N
XLogP2.03
TPSA264.34 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.67
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide
CID 156693422
N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[2-[2-(dimethylamino)-3-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;N-[2-[3-(dimethylamino)-2-hydroxypropoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]methanesulfonamide;3'-methyl-8'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 167544841
azane;N-(5-bromo-2-methoxy-3-pyridinyl)methanesulfonamide
CID 175114352
2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid
CID 170170288
N-[5-bromo-2-[2-(tert-butylamino)ethoxy]-3-pyridinyl]methanesulfonamide
CID 165373769
N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide
CID 165374036
N-[5-bromo-2-[3-(dimethylamino)propoxy]-3-pyridinyl]ethanesulfonamide
CID 146212638
N-[[5-bromo-2-(oxolan-2-ylmethoxy)-3-pyridinyl]methyl]ethanamine
CID 62292146
N-[5-bromo-2-(methylamino)-3-pyridinyl]methanesulfonamide
CID 66820509
N-[5-bromo-2-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]methanesulfonamide;molecular hydrogen
CID 167574173
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
tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
CID 146211819

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide (CID 167583069) is N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide is CN(C)C(CO)COc1ncc(Br)cc1NS(C)(=O)=O.CN(C)CC(O)COc1ncc(Br)cc1NS(C)(=O)=O.CS(=O)(=O)Nc1cc(Br)cnc1OCC1CO1.
What is the InChIKey of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
The InChIKey is HLADIBMEHNOOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H18BrN3O4S.C9H11BrN2O4S/c1-15(2)9(6-16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-15(2)6-9(16)7-19-11-10(14-20(3,17)18)4-8(12)5-13-11;1-17(13,14)12-8-2-6(10)3-11-9(8)16-5-7-4-15-7/h2*4-5,9,14,16H,6-7H2,1-3H3;2-3,7,12H,4-5H2,1H3.
What are the key properties of N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide?
N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide has a molecular weight of 1059.67 g/mol, XLogP of 2.03, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[2-(dimethylamino)-3-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-[3-(dimethylamino)-2-hydroxypropoxy]-3-pyridinyl]methanesulfonamide;N-[5-bromo-2-(oxiran-2-ylmethoxy)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 167583069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).