1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

C20H19BrN4O3S — CID 171778499

IUPAC1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C20H19BrN4O3S/c21-19-4-2-1-3-16(19)14-24-29(27,28)18-7-5-17(6-8-18)25-20(26)23-13-15-9-11-22-12-10-15/h1-12,24H,13-14H2,(H2,23,25,26)
InChIKeyWZNRGLXTRBWVAY-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.64
Rot. Bonds7

About 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 171778499) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID171778499
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C20H19BrN4O3S/c21-19-4-2-1-3-16(19)14-24-29(27,28)18-7-5-17(6-8-18)25-20(26)23-13-15-9-11-22-12-10-15/h1-12,24H,13-14H2,(H2,23,25,26)
InChIKeyWZNRGLXTRBWVAY-UHFFFAOYSA-N
XLogP3.64
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222662
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
1-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587592
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223030
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222969
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222928
N-[(2-bromophenyl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 61414020
2-[(4-acetamidophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 171778499) is 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is WZNRGLXTRBWVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c21-19-4-2-1-3-16(19)14-24-29(27,28)18-7-5-17(6-8-18)25-20(26)23-13-15-9-11-22-12-10-15/h1-12,24H,13-14H2,(H2,23,25,26).
What are the key properties of 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 475.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 171778499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).