1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C21H21ClN4O3S — CID 66611091

IUPAC1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-26(15-16-4-6-18(22)7-5-16)30(28,29)20-10-8-19(9-11-20)25-21(27)24-14-17-3-2-12-23-13-17/h2-13H,14-15H2,1H3,(H2,24,25,27)
InChIKeyIDRBMAGVRBWSKV-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.88
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611091) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611091
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H21ClN4O3S/c1-26(15-16-4-6-18(22)7-5-16)30(28,29)20-10-8-19(9-11-20)25-21(27)24-14-17-3-2-12-23-13-17/h2-13H,14-15H2,1H3,(H2,24,25,27)
InChIKeyIDRBMAGVRBWSKV-UHFFFAOYSA-N
XLogP3.88
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1073007
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149068915
1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618972
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
1-[4-[(4-chloro-3-methylphenyl)methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 165068871
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929066
N,N-dimethyl-2-[[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylamino]benzamide
CID 66611046
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337
N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611091) is 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is IDRBMAGVRBWSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-26(15-16-4-6-18(22)7-5-16)30(28,29)20-10-8-19(9-11-20)25-21(27)24-14-17-3-2-12-23-13-17/h2-13H,14-15H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 444.94 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).