1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid

C19H18BrClN6O5S — CID 10120304

IUPAC1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid
SMILESN#CN/C(=N\c1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)NN2CCCC2C(=O)O)c1O
InChIInChI=1S/C19H18BrClN6O5S/c20-11-4-1-2-5-13(11)24-19(23-10-22)25-14-8-7-12(21)17(16(14)28)33(31,32)26-27-9-3-6-15(27)18(29)30/h1-2,4-5,7-8,15,26,28H,3,6,9H2,(H,29,30)(H2,23,24,25)
InChIKeySFABRYFDXJKPGZ-UHFFFAOYSA-N
MW557.81 g/mol
LogP2.72
Rot. Bonds6

About 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid

1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid (PubChem CID 10120304) has the molecular formula C19H18BrClN6O5S and a molecular weight of 557.81 g/mol. Its IUPAC name is 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid
PubChem CID10120304
Molecular FormulaC19H18BrClN6O5S
Molecular Weight557.81 g/mol
Exact Mass555.99
IUPAC Name1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid
SMILESN#CN/C(=N\c1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)NN2CCCC2C(=O)O)c1O
InChIInChI=1S/C19H18BrClN6O5S/c20-11-4-1-2-5-13(11)24-19(23-10-22)25-14-8-7-12(21)17(16(14)28)33(31,32)26-27-9-3-6-15(27)18(29)30/h1-2,4-5,7-8,15,26,28H,3,6,9H2,(H,29,30)(H2,23,24,25)
InChIKeySFABRYFDXJKPGZ-UHFFFAOYSA-N
XLogP2.72
TPSA167.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.81
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea
CID 20612317
1-(2-bromophenyl)-2-[4-chloro-3-(1,4-diazepan-1-ylsulfamoyl)-2-hydroxyphenyl]-1-cyanoguanidine
CID 87435218
1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
CID 57264361
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea
CID 18373493
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-(2-bromo-6-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 114269255
N-[3-[(2-bromo-3-fluorophenyl)carbamothioylamino]-6-chloro-2-hydroxyphenyl]sulfonyl-1-oxidopiperidine-4-carboxamide
CID 87432728
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
1-[(2-bromo-5-chlorophenyl)sulfamoyl]piperidine-2-carboxylic acid
CID 81269396
1-[4-chloro-3-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid (CID 10120304) is 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid is N#CN/C(=N\c1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)NN2CCCC2C(=O)O)c1O.
What is the InChIKey of 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid?
The InChIKey is SFABRYFDXJKPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN6O5S/c20-11-4-1-2-5-13(11)24-19(23-10-22)25-14-8-7-12(21)17(16(14)28)33(31,32)26-27-9-3-6-15(27)18(29)30/h1-2,4-5,7-8,15,26,28H,3,6,9H2,(H,29,30)(H2,23,24,25).
What are the key properties of 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid?
1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 557.81 g/mol, XLogP of 2.72, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[N'-(2-bromophenyl)-N-cyanocarbamimidoyl]amino]-6-chloro-2-hydroxyphenyl]sulfonylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10120304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).