[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea

C23H18N6O3S — CID 52949397

IUPAC[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(N)=O
InChIInChI=1S/C23H18N6O3S/c24-14-19-20(16-6-2-1-3-7-16)15-29(22(19)27-23(25)30)17-9-11-18(12-10-17)33(31,32)28-21-8-4-5-13-26-21/h1-13,15H,(H,26,28)(H3,25,27,30)
InChIKeyJGACMEKGYMIPIF-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.70
Rot. Bonds6

About [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea

[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea (PubChem CID 52949397) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea.

Molecular Properties

Compound Name[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea
PubChem CID52949397
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(N)=O
InChIInChI=1S/C23H18N6O3S/c24-14-19-20(16-6-2-1-3-7-16)15-29(22(19)27-23(25)30)17-9-11-18(12-10-17)33(31,32)28-21-8-4-5-13-26-21/h1-13,15H,(H,26,28)(H3,25,27,30)
InChIKeyJGACMEKGYMIPIF-UHFFFAOYSA-N
XLogP3.70
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 118716502
N-[4-[benzyl(pyridin-2-yl)sulfamoyl]phenyl]acetamide
CID 1118249
1-(5-hexylpyridin-2-yl)-N-phenyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 44298843
4-(4-cyanophenyl)-N-pyridin-2-ylbenzenesulfonamide
CID 71579869
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-phenylthiourea
CID 118716496
4-(3-cyano-2-pyridinyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187642
6-[[1-(4-Phenylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 145985518
N-[4-(4-chlorophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]acetamide
CID 162650316
4-[2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 162655861
N-[4-[5-[(4-cyano-2-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide
CID 118249118
N-[4-[6-cyano-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]-2-pyridinyl]acetamide
CID 118249129
N-[4-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 118249302

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea?
The IUPAC name of [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea (CID 52949397) is [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea.
What is the SMILES notation for [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea?
The canonical SMILES for [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea is N#Cc1c(-c2ccccc2)cn(-c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1NC(N)=O.
What is the InChIKey of [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea?
The InChIKey is JGACMEKGYMIPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c24-14-19-20(16-6-2-1-3-7-16)15-29(22(19)27-23(25)30)17-9-11-18(12-10-17)33(31,32)28-21-8-4-5-13-26-21/h1-13,15H,(H,26,28)(H3,25,27,30).
What are the key properties of [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea?
[3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea has a molecular weight of 458.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-phenyl-1-[4-(pyridin-2-ylsulfamoyl)phenyl]pyrrol-2-yl]urea is sourced from PubChem (CID 52949397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).