1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea

C18H21BrClN3O5S — CID 18373493

IUPAC1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea
SMILESCC(C)OCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIInChI=1S/C18H21BrClN3O5S/c1-11(2)28-10-9-21-29(26,27)17-13(20)7-8-15(16(17)24)23-18(25)22-14-6-4-3-5-12(14)19/h3-8,11,21,24H,9-10H2,1-2H3,(H2,22,23,25)
InChIKeyXTMOHOUEIHSHBP-UHFFFAOYSA-N
MW506.81 g/mol
LogP4.16
Rot. Bonds8

About 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea

1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea (PubChem CID 18373493) has the molecular formula C18H21BrClN3O5S and a molecular weight of 506.81 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea
PubChem CID18373493
Molecular FormulaC18H21BrClN3O5S
Molecular Weight506.81 g/mol
Exact Mass505.01
IUPAC Name1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea
SMILESCC(C)OCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIInChI=1S/C18H21BrClN3O5S/c1-11(2)28-10-9-21-29(26,27)17-13(20)7-8-15(16(17)24)23-18(25)22-14-6-4-3-5-12(14)19/h3-8,11,21,24H,9-10H2,1-2H3,(H2,22,23,25)
InChIKeyXTMOHOUEIHSHBP-UHFFFAOYSA-N
XLogP4.16
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.81
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(3-morpholin-4-ylpropylsulfamoyl)phenyl]urea;hydrochloride
CID 18373515
[2-(3-aminopropylsulfamoyl)-6-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl] 2,2,2-trifluoroacetate
CID 175237462
1-[4-chloro-3-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
1-[3-(aminomethyl)-4-chloro-2-hydroxyphenyl]-3-(2-bromophenyl)urea;hydrochloride
CID 45263183
1-[4-chloro-2-hydroxy-3-(2-morpholin-2-ylethylsulfamoyl)phenyl]-3-(2-chlorophenyl)urea;hydrochloride
CID 69104530
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfamoyl]phenyl]thiourea
CID 20612317
1-(2-bromophenyl)-3-(3,5-dichloro-2-hydroxyphenyl)urea
CID 21184650
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
2,4-dichloro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077414
1-(3-bromophenyl)-3-(4-chloro-2-hydroxy-3-sulfamoylphenyl)urea
CID 70154985
1-(2-bromophenyl)-3-(2,6-dichlorophenyl)urea
CID 108868832
1-(2-bromophenyl)-3-(3-chloro-4-cyano-2-hydroxyphenyl)urea
CID 11245544

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea (CID 18373493) is 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea is CC(C)OCCNS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea?
The InChIKey is XTMOHOUEIHSHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O5S/c1-11(2)28-10-9-21-29(26,27)17-13(20)7-8-15(16(17)24)23-18(25)22-14-6-4-3-5-12(14)19/h3-8,11,21,24H,9-10H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea?
1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea has a molecular weight of 506.81 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-chloro-2-hydroxy-3-(2-propan-2-yloxyethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 18373493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).