1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride

C20H25BrCl2N4O5S — CID 18373515

IUPAC1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)c1O
InChIInChI=1S/C20H24BrClN4O5S.ClH/c21-14-4-1-2-5-16(14)24-20(28)25-17-7-6-15(22)19(18(17)27)32(29,30)23-8-3-9-26-10-12-31-13-11-26;/h1-2,4-7,23,27H,3,8-13H2,(H2,24,25,28);1H
InChIKeyIIXURQMTAWTMAG-UHFFFAOYSA-N
MW584.32 g/mol
LogP3.87
Rot. Bonds8

About 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride

1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride (PubChem CID 18373515) has the molecular formula C20H25BrCl2N4O5S and a molecular weight of 584.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride
PubChem CID18373515
Molecular FormulaC20H25BrCl2N4O5S
Molecular Weight584.32 g/mol
Exact Mass582.01
IUPAC Name1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)c1O
InChIInChI=1S/C20H24BrClN4O5S.ClH/c21-14-4-1-2-5-16(14)24-20(28)25-17-7-6-15(22)19(18(17)27)32(29,30)23-8-3-9-26-10-12-31-13-11-26;/h1-2,4-7,23,27H,3,8-13H2,(H2,24,25,28);1H
InChIKeyIIXURQMTAWTMAG-UHFFFAOYSA-N
XLogP3.87
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.32
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea
CID 18373493
1-[4-chloro-2-hydroxy-3-(2-morpholin-2-ylethylsulfamoyl)phenyl]-3-(2-chlorophenyl)urea;hydrochloride
CID 69104530
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
1-hydroxy-N-(3-morpholin-4-ylpropyl)naphthalene-2-sulfonamide
CID 70180257
1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride
CID 45263183
5-[(2-bromophenyl)carbamoylamino]-2-(dimethylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 4292194
N'-(2-chlorophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291374
1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11613999
2,4-dichloro-N-[2-fluoro-4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]benzamide
CID 18893217
4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348296
2,4-dichloro-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3801591
2-(aminomethyl)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348234

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride?
The IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride (CID 18373515) is 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride is Cl.O=C(Nc1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)c1O.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride?
The InChIKey is IIXURQMTAWTMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN4O5S.ClH/c21-14-4-1-2-5-16(14)24-20(28)25-17-7-6-15(22)19(18(17)27)32(29,30)23-8-3-9-26-10-12-31-13-11-26;/h1-2,4-7,23,27H,3,8-13H2,(H2,24,25,28);1H.
What are the key properties of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride?
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride has a molecular weight of 584.32 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 18373515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).