4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide

C20H13BrN6O4S — CID 90645425

IUPAC4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1
InChIInChI=1S/C20H13BrN6O4S/c21-12-3-1-11(2-4-12)15-9-26(13-5-7-14(8-6-13)32(22,30)31)17-16(15)18-24-19(28)20(29)25-27(18)10-23-17/h1-10H,(H,25,29)(H2,22,30,31)
InChIKeyKVFDUIOUNPGIGT-UHFFFAOYSA-N
MW513.33 g/mol
LogP1.80
Rot. Bonds3

About 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide

4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide (PubChem CID 90645425) has the molecular formula C20H13BrN6O4S and a molecular weight of 513.33 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
PubChem CID90645425
Molecular FormulaC20H13BrN6O4S
Molecular Weight513.33 g/mol
Exact Mass511.99
IUPAC Name4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1
InChIInChI=1S/C20H13BrN6O4S/c21-12-3-1-11(2-4-12)15-9-26(13-5-7-14(8-6-13)32(22,30)31)17-16(15)18-24-19(28)20(29)25-27(18)10-23-17/h1-10H,(H,25,29)(H2,22,30,31)
InChIKeyKVFDUIOUNPGIGT-UHFFFAOYSA-N
XLogP1.80
TPSA145.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-Amino-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 90645415
4-[3-(4-Bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645424
4-[3-(4-Bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
CID 136607460
Ethyl 3-(4-bromophenyl)-13-imino-5-(4-sulfamoylphenyl)-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaene-12-carboxylate
CID 136607461
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
Ethyl 12-(4-bromophenyl)-4-oxo-10-(4-sulfamoylphenyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-carboxylate
CID 90645422
4-[3-(4-Bromophenyl)-11,13-dimethyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645426
4-[3-(4-Bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
CID 90645432
4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716508
4-[5-(4-bromophenyl)-2-methyl-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716510
4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 138555612
4-[5-(4-bromophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide;ethenamine
CID 142556273

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide (CID 90645425) is 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2[nH]c(=O)c(=O)nc32)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
The InChIKey is KVFDUIOUNPGIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN6O4S/c21-12-3-1-11(2-4-12)15-9-26(13-5-7-14(8-6-13)32(22,30)31)17-16(15)18-24-19(28)20(29)25-27(18)10-23-17/h1-10H,(H,25,29)(H2,22,30,31).
What are the key properties of 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide?
4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide has a molecular weight of 513.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide is sourced from PubChem (CID 90645425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).