4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

C18H15BrN6O2S — CID 90645417

IUPAC4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIInChI=1S/C18H15BrN6O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)25(21)10-23-18)13-5-7-14(8-6-13)28(22,26)27/h1-10,20H,21H2,(H2,22,26,27)/b20-17-
InChIKeyRSJSSZYQFYQHIS-JZJYNLBNSA-N
MW459.33 g/mol
LogP2.10
Rot. Bonds3

About 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 90645417) has the molecular formula C18H15BrN6O2S and a molecular weight of 459.33 g/mol. Its IUPAC name is 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID90645417
Molecular FormulaC18H15BrN6O2S
Molecular Weight459.33 g/mol
Exact Mass458.02
IUPAC Name4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILES[H]/N=c1/c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIInChI=1S/C18H15BrN6O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)25(21)10-23-18)13-5-7-14(8-6-13)28(22,26)27/h1-10,20H,21H2,(H2,22,26,27)/b20-17-
InChIKeyRSJSSZYQFYQHIS-JZJYNLBNSA-N
XLogP2.10
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
4-[5-(4-bromophenyl)-4-imino-3-[(Z)-(4-oxo-4-phenylbutan-2-ylidene)amino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645431
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 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
ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 90645416
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 90645417) is 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is [H]/N=c1/c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N.
What is the InChIKey of 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is RSJSSZYQFYQHIS-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H15BrN6O2S/c19-12-3-1-11(2-4-12)15-9-24(18-16(15)17(20)25(21)10-23-18)13-5-7-14(8-6-13)28(22,26)27/h1-10,20H,21H2,(H2,22,26,27)/b20-17-.
What are the key properties of 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 459.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 90645417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).