4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C18H13BrN4O2S3 — CID 118716508

IUPAC4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1
InChIInChI=1S/C18H13BrN4O2S3/c19-11-3-1-10(2-4-11)14-9-23(16-15(14)17(26)22-18(27)21-16)12-5-7-13(8-6-12)28(20,24)25/h1-9H,(H2,20,24,25)(H2,21,22,26,27)
InChIKeyQZMJGVJFLNVCRR-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.82
Rot. Bonds3

About 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 118716508) has the molecular formula C18H13BrN4O2S3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID118716508
Molecular FormulaC18H13BrN4O2S3
Molecular Weight493.43 g/mol
Exact Mass491.94
IUPAC Name4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1
InChIInChI=1S/C18H13BrN4O2S3/c19-11-3-1-10(2-4-11)14-9-23(16-15(14)17(26)22-18(27)21-16)12-5-7-13(8-6-12)28(20,24)25/h1-9H,(H2,20,24,25)(H2,21,22,26,27)
InChIKeyQZMJGVJFLNVCRR-UHFFFAOYSA-N
XLogP4.82
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-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
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-nitrophenyl)thiourea
CID 118716499
1-(4-Bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
CID 118716500
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-iodophenyl)thiourea
CID 118716501
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 118716502
4-[2-(Benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 118716504
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 (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 90645416
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417
4-[12-(4-Bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645423

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 118716508) is 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is QZMJGVJFLNVCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2S3/c19-11-3-1-10(2-4-11)14-9-23(16-15(14)17(26)22-18(27)21-16)12-5-7-13(8-6-12)28(20,24)25/h1-9H,(H2,20,24,25)(H2,21,22,26,27).
What are the key properties of 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 493.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-2,4-bis(sulfanylidene)-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 118716508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).