6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide

C19H27BrN6O4S — CID 59020317

IUPAC6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
SMILESCN(C)CC(O)CNS(=O)(=O)c1ccc2cc1OCCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C19H27BrN6O4S/c1-26(2)12-14(27)10-23-31(28,29)17-6-5-13-9-16(17)30-8-4-3-7-21-18-15(20)11-22-19(24-13)25-18/h5-6,9,11,14,23,27H,3-4,7-8,10,12H2,1-2H3,(H2,21,22,24,25)
InChIKeyNOPSKLZAGYYUFW-UHFFFAOYSA-N
MW515.43 g/mol
LogP1.77
Rot. Bonds6

About 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide

6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide (PubChem CID 59020317) has the molecular formula C19H27BrN6O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
PubChem CID59020317
Molecular FormulaC19H27BrN6O4S
Molecular Weight515.43 g/mol
Exact Mass514.10
IUPAC Name6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
SMILESCN(C)CC(O)CNS(=O)(=O)c1ccc2cc1OCCCCNc1nc(ncc1Br)N2
InChIInChI=1S/C19H27BrN6O4S/c1-26(2)12-14(27)10-23-31(28,29)17-6-5-13-9-16(17)30-8-4-3-7-21-18-15(20)11-22-19(24-13)25-18/h5-6,9,11,14,23,27H,3-4,7-8,10,12H2,1-2H3,(H2,21,22,24,25)
InChIKeyNOPSKLZAGYYUFW-UHFFFAOYSA-N
XLogP1.77
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide with MolForge

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Related Compounds

6-bromo-N-(oxiran-2-ylmethyl)-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020446
(6-bromo-14-oxa-2,4,8,20-tetrazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-16-yl)-imino-methyl-oxo-λ6-sulfane
CID 59020440
6-bromo-12-oxa-2,4,8,18-tetrazatricyclo[11.3.1.13,7]octadeca-1(17),3,5,7(18),13,15-hexaene-14-sulfonamide
CID 59020323
6-bromo-10-(1-hydroxyethyl)-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide
CID 59020364
N-[(6-bromo-2,4,8,13,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-15-yl)-methylidene-oxo-λ6-sulfanyl]-2-trimethylsilylethanesulfonamide
CID 90787390
15-bromo-9-oxa-2,13,17,18-tetrazatricyclo[12.3.1.03,8]octadeca-1(17),3(8),4,6,14(18),15-hexaene-5-sulfonamide
CID 59020332
6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 75511409
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040
(1E)-1-(11-bromo-4-imino-5-oxa-2,9,13,14-tetrazabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-3-ylidene)ethanamine
CID 137418369
1-(6-bromo-13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-11-yl)ethanol
CID 59020329
6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 97253306
N-[3-(dimethylamino)-2-hydroxypropyl]-2-propylpyrazole-3-sulfonamide
CID 122570703

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide?
The IUPAC name of 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide (CID 59020317) is 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide.
What is the SMILES notation for 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide?
The canonical SMILES for 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide is CN(C)CC(O)CNS(=O)(=O)c1ccc2cc1OCCCCNc1nc(ncc1Br)N2.
What is the InChIKey of 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide?
The InChIKey is NOPSKLZAGYYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6O4S/c1-26(2)12-14(27)10-23-31(28,29)17-6-5-13-9-16(17)30-8-4-3-7-21-18-15(20)11-22-19(24-13)25-18/h5-6,9,11,14,23,27H,3-4,7-8,10,12H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide?
6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide has a molecular weight of 515.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-(dimethylamino)-2-hydroxypropyl]-13-oxa-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene-15-sulfonamide is sourced from PubChem (CID 59020317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).