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

C21H17BrN4O4S — CID 118716511

IUPACN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H17BrN4O4S/c1-13(27)10-20(28)25-21-18(11-23)19(14-2-4-15(22)5-3-14)12-26(21)16-6-8-17(9-7-16)31(24,29)30/h2-9,12H,10H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyJPVYQIISMMKRPL-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.34
Rot. Bonds6

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

N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide (PubChem CID 118716511) has the molecular formula C21H17BrN4O4S and a molecular weight of 501.36 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide
PubChem CID118716511
Molecular FormulaC21H17BrN4O4S
Molecular Weight501.36 g/mol
Exact Mass500.02
IUPAC NameN-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H17BrN4O4S/c1-13(27)10-20(28)25-21-18(11-23)19(14-2-4-15(22)5-3-14)12-26(21)16-6-8-17(9-7-16)31(24,29)30/h2-9,12H,10H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyJPVYQIISMMKRPL-UHFFFAOYSA-N
XLogP3.34
TPSA135.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-Amino-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 90645415
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
ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 90645416
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
CID 118716496
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-4-methylbenzenesulfonamide
CID 118716505
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]ethanethioamide
CID 118716509
4-[5-(4-bromophenyl)-2-methyl-4-sulfanylidene-1H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 118716510
4-bromo-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]benzamide
CID 118716512
N-[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]acetamide
CID 49831121

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide (CID 118716511) is N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide?
The InChIKey is JPVYQIISMMKRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O4S/c1-13(27)10-20(28)25-21-18(11-23)19(14-2-4-15(22)5-3-14)12-26(21)16-6-8-17(9-7-16)31(24,29)30/h2-9,12H,10H2,1H3,(H,25,28)(H2,24,29,30).
What are the key properties of N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide?
N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-oxobutanamide has a molecular weight of 501.36 g/mol, XLogP of 3.34, 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]-3-oxobutanamide is sourced from PubChem (CID 118716511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).