1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea

C21H18ClIN2O3S — CID 161393431

IUPAC1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClIN2O3S/c1-14-2-9-19(25-21(26)24-18-10-7-17(23)8-11-18)12-20(14)29(27,28)13-15-3-5-16(22)6-4-15/h2-12H,13H2,1H3,(H2,24,25,26)
InChIKeyVTHCBJAXBHNSNF-UHFFFAOYSA-N
MW540.81 g/mol
LogP5.87
Rot. Bonds5

About 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea

1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea (PubChem CID 161393431) has the molecular formula C21H18ClIN2O3S and a molecular weight of 540.81 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
PubChem CID161393431
Molecular FormulaC21H18ClIN2O3S
Molecular Weight540.81 g/mol
Exact Mass539.98
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClIN2O3S/c1-14-2-9-19(25-21(26)24-18-10-7-17(23)8-11-18)12-20(14)29(27,28)13-15-3-5-16(22)6-4-15/h2-12H,13H2,1H3,(H2,24,25,26)
InChIKeyVTHCBJAXBHNSNF-UHFFFAOYSA-N
XLogP5.87
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]urea
CID 159292484
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(2,3-dimethylphenyl)urea
CID 159707443
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158215251
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
1-[3-[(3-hydroxyphenyl)methylsulfonyl]-4-methylphenyl]-3-(4-methylphenyl)urea
CID 160725572
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
2-[(4-chlorophenyl)methylsulfonylamino]-N-(4-iodophenyl)acetamide
CID 22300462
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
ethyl 2-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenoxy]acetate
CID 161238220
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]cyclobutanecarboxamide
CID 9243824
2-(4-chlorophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 7689008

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea (CID 161393431) is 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea is Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea?
The InChIKey is VTHCBJAXBHNSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClIN2O3S/c1-14-2-9-19(25-21(26)24-18-10-7-17(23)8-11-18)12-20(14)29(27,28)13-15-3-5-16(22)6-4-15/h2-12H,13H2,1H3,(H2,24,25,26).
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea?
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea has a molecular weight of 540.81 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea is sourced from PubChem (CID 161393431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).