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

C13H14BrN5O3S — CID 59020332

IUPAC15-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
SMILESNS(=O)(=O)c1ccc2c(c1)Nc1ncc(Br)c(n1)NCCCO2
InChIInChI=1S/C13H14BrN5O3S/c14-9-7-17-13-18-10-6-8(23(15,20)21)2-3-11(10)22-5-1-4-16-12(9)19-13/h2-3,6-7H,1,4-5H2,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyFZWPCLGRQDUNDY-UHFFFAOYSA-N
MW400.26 g/mol
LogP1.82
Rot. Bonds1

About 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

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 (PubChem CID 59020332) has the molecular formula C13H14BrN5O3S and a molecular weight of 400.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID59020332
Molecular FormulaC13H14BrN5O3S
Molecular Weight400.26 g/mol
Exact Mass399.00
IUPAC Name15-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
SMILESNS(=O)(=O)c1ccc2c(c1)Nc1ncc(Br)c(n1)NCCCO2
InChIInChI=1S/C13H14BrN5O3S/c14-9-7-17-13-18-10-6-8(23(15,20)21)2-3-11(10)22-5-1-4-16-12(9)19-13/h2-3,6-7H,1,4-5H2,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyFZWPCLGRQDUNDY-UHFFFAOYSA-N
XLogP1.82
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-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-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
(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
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
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
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
6-bromo-17-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaene 13,13-dioxide
CID 59020415
6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098760
6-(benzenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 58641530
ethane;7-methyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
CID 142348231
4-oxo-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc2c(c1)Nc1ncc(Br)c(n1)NCCCO2.
What is the InChIKey of 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?
The InChIKey is FZWPCLGRQDUNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3S/c14-9-7-17-13-18-10-6-8(23(15,20)21)2-3-11(10)22-5-1-4-16-12(9)19-13/h2-3,6-7H,1,4-5H2,(H2,15,20,21)(H2,16,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 400.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59020332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).