4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide

C23H17BrN4O4S2 — CID 118716504

IUPAC4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17BrN4O4S2/c24-17-8-6-16(7-9-17)22-15-28(18-10-12-19(13-11-18)33(26,29)30)23(21(22)14-25)27-34(31,32)20-4-2-1-3-5-20/h1-13,15,27H,(H2,26,29,30)
InChIKeyIKPZVQZEDOLCAN-UHFFFAOYSA-N
MW557.45 g/mol
LogP4.23
Rot. Bonds6

About 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide

4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide (PubChem CID 118716504) has the molecular formula C23H17BrN4O4S2 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
PubChem CID118716504
Molecular FormulaC23H17BrN4O4S2
Molecular Weight557.45 g/mol
Exact Mass555.99
IUPAC Name4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17BrN4O4S2/c24-17-8-6-16(7-9-17)22-15-28(18-10-12-19(13-11-18)33(26,29)30)23(21(22)14-25)27-34(31,32)20-4-2-1-3-5-20/h1-13,15,27H,(H2,26,29,30)
InChIKeyIKPZVQZEDOLCAN-UHFFFAOYSA-N
XLogP4.23
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-Amino-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 90645415
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-[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-[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
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
CID 118716496
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-chlorophenyl)thiourea
CID 118716498

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide (CID 118716504) is 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide is N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
The InChIKey is IKPZVQZEDOLCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O4S2/c24-17-8-6-16(7-9-17)22-15-28(18-10-12-19(13-11-18)33(26,29)30)23(21(22)14-25)27-34(31,32)20-4-2-1-3-5-20/h1-13,15,27H,(H2,26,29,30).
What are the key properties of 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide?
4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide has a molecular weight of 557.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118716504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).