N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide

C24H19BrN4O4S2 — CID 118716505

IUPACN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19BrN4O4S2/c1-16-2-10-21(11-3-16)35(32,33)28-24-22(14-26)23(17-4-6-18(25)7-5-17)15-29(24)19-8-12-20(13-9-19)34(27,30)31/h2-13,15,28H,1H3,(H2,27,30,31)
InChIKeyMUQCGUQGTXYBKH-UHFFFAOYSA-N
MW571.48 g/mol
LogP4.54
Rot. Bonds6

About N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide

N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide (PubChem CID 118716505) has the molecular formula C24H19BrN4O4S2 and a molecular weight of 571.48 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
PubChem CID118716505
Molecular FormulaC24H19BrN4O4S2
Molecular Weight571.48 g/mol
Exact Mass570.00
IUPAC NameN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C24H19BrN4O4S2/c1-16-2-10-21(11-3-16)35(32,33)28-24-22(14-26)23(17-4-6-18(25)7-5-17)15-29(24)19-8-12-20(13-9-19)34(27,30)31/h2-13,15,28H,1H3,(H2,27,30,31)
InChIKeyMUQCGUQGTXYBKH-UHFFFAOYSA-N
XLogP4.54
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 54.54
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-[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-[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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide (CID 118716505) is N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is MUQCGUQGTXYBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O4S2/c1-16-2-10-21(11-3-16)35(32,33)28-24-22(14-26)23(17-4-6-18(25)7-5-17)15-29(24)19-8-12-20(13-9-19)34(27,30)31/h2-13,15,28H,1H3,(H2,27,30,31).
What are the key properties of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide?
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 571.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 118716505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).