2-(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-10-yl)propan-2-ol

C16H20BrN5O3S — CID 59020337

IUPAC2-(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-10-yl)propan-2-ol
SMILESCC(C)(O)C1CNc2nc(ncc2Br)Nc2cccc(c2)S(=O)(=O)NC1
InChIInChI=1S/C16H20BrN5O3S/c1-16(2,23)10-7-18-14-13(17)9-19-15(22-14)21-11-4-3-5-12(6-11)26(24,25)20-8-10/h3-6,9-10,20,23H,7-8H2,1-2H3,(H2,18,19,21,22)
InChIKeyYTNPAVHQLVEZFC-UHFFFAOYSA-N
MW442.34 g/mol
LogP2.07
Rot. Bonds1

About 2-(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-10-yl)propan-2-ol

2-(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-10-yl)propan-2-ol (PubChem CID 59020337) has the molecular formula C16H20BrN5O3S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-(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-10-yl)propan-2-ol.

Molecular Properties

Compound Name2-(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-10-yl)propan-2-ol
PubChem CID59020337
Molecular FormulaC16H20BrN5O3S
Molecular Weight442.34 g/mol
Exact Mass441.05
IUPAC Name2-(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-10-yl)propan-2-ol
SMILESCC(C)(O)C1CNc2nc(ncc2Br)Nc2cccc(c2)S(=O)(=O)NC1
InChIInChI=1S/C16H20BrN5O3S/c1-16(2,23)10-7-18-14-13(17)9-19-15(22-14)21-11-4-3-5-12(6-11)26(24,25)20-8-10/h3-6,9-10,20,23H,7-8H2,1-2H3,(H2,18,19,21,22)
InChIKeyYTNPAVHQLVEZFC-UHFFFAOYSA-N
XLogP2.07
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(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-10-yl)propan-2-ol with MolForge

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Related Compounds

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-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
N-[4-(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-6-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 11635258
6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
CID 58677980
6-[4-(methoxymethyl)phenyl]-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11690715
N-[4-(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-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 59663763
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
3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
CID 11692384
2-(6-bromo-2,4,8,14,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-14-yl)ethanol
CID 59020404
1-[3-(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-6-yl)prop-2-ynyl]-3-phenylurea
CID 24875067
4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide
CID 11569942
3-chloro-N-[4-(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-6-yl)phenyl]benzenesulfonamide
CID 58696177

Frequently Asked Questions

What is the IUPAC name of 2-(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-10-yl)propan-2-ol?
The IUPAC name of 2-(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-10-yl)propan-2-ol (CID 59020337) is 2-(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-10-yl)propan-2-ol.
What is the SMILES notation for 2-(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-10-yl)propan-2-ol?
The canonical SMILES for 2-(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-10-yl)propan-2-ol is CC(C)(O)C1CNc2nc(ncc2Br)Nc2cccc(c2)S(=O)(=O)NC1.
What is the InChIKey of 2-(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-10-yl)propan-2-ol?
The InChIKey is YTNPAVHQLVEZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O3S/c1-16(2,23)10-7-18-14-13(17)9-19-15(22-14)21-11-4-3-5-12(6-11)26(24,25)20-8-10/h3-6,9-10,20,23H,7-8H2,1-2H3,(H2,18,19,21,22).
What are the key properties of 2-(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-10-yl)propan-2-ol?
2-(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-10-yl)propan-2-ol has a molecular weight of 442.34 g/mol, XLogP of 2.07, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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-10-yl)propan-2-ol is sourced from PubChem (CID 59020337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).