1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea

C12H16Cl2N2O3S — CID 21414083

IUPAC1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H16Cl2N2O3S/c1-12(2,3)20(18,19)16(4)11(17)15-8-5-6-9(13)10(14)7-8/h5-7H,1-4H3,(H,15,17)
InChIKeyADYPXNDLKPQMLC-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.59
Rot. Bonds2

About 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea

1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea (PubChem CID 21414083) has the molecular formula C12H16Cl2N2O3S and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
PubChem CID21414083
Molecular FormulaC12H16Cl2N2O3S
Molecular Weight339.24 g/mol
Exact Mass338.03
IUPAC Name1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H16Cl2N2O3S/c1-12(2,3)20(18,19)16(4)11(17)15-8-5-6-9(13)10(14)7-8/h5-7H,1-4H3,(H,15,17)
InChIKeyADYPXNDLKPQMLC-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
N-(3,4-dichlorophenyl)-2-[dimethylsulfamoyl(methyl)amino]acetamide
CID 35303305
3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
CID 21414077
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
CID 12906047
1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
CID 178164527

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea (CID 21414083) is 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea?
The InChIKey is ADYPXNDLKPQMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3S/c1-12(2,3)20(18,19)16(4)11(17)15-8-5-6-9(13)10(14)7-8/h5-7H,1-4H3,(H,15,17).
What are the key properties of 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea?
1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea has a molecular weight of 339.24 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 21414083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).