1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea

C15H23ClN2O3S — CID 71865030

IUPAC1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
SMILESCC(c1ccc(Cl)cc1)C(C)N(C)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C15H23ClN2O3S/c1-11(13-5-7-14(16)8-6-13)12(2)18(3)15(19)17-9-10-22(4,20)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)
InChIKeyRSQHXJGWBFTKNT-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea

1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea (PubChem CID 71865030) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
PubChem CID71865030
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC Name1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
SMILESCC(c1ccc(Cl)cc1)C(C)N(C)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C15H23ClN2O3S/c1-11(13-5-7-14(16)8-6-13)12(2)18(3)15(19)17-9-10-22(4,20)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)
InChIKeyRSQHXJGWBFTKNT-UHFFFAOYSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea (CID 71865030) is 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea is CC(c1ccc(Cl)cc1)C(C)N(C)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea?
The InChIKey is RSQHXJGWBFTKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3S/c1-11(13-5-7-14(16)8-6-13)12(2)18(3)15(19)17-9-10-22(4,20)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,19).
What are the key properties of 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea?
1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea has a molecular weight of 346.88 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 71865030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).