1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

C17H18N2O5S — CID 42930014

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O5S/c1-11(12-3-6-14(7-4-12)25(2,21)22)18-17(20)19-13-5-8-15-16(9-13)24-10-23-15/h3-9,11H,10H2,1-2H3,(H2,18,19,20)
InChIKeyCEUMLCUVWRVYHG-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.70
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 42930014) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID42930014
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O5S/c1-11(12-3-6-14(7-4-12)25(2,21)22)18-17(20)19-13-5-8-15-16(9-13)24-10-23-15/h3-9,11H,10H2,1-2H3,(H2,18,19,20)
InChIKeyCEUMLCUVWRVYHG-UHFFFAOYSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-[1-(4-chlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 17182454
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)propyl]thiourea
CID 133216677
1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78874719
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
methyl 4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]benzoate
CID 17218066
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 42930014) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is CC(NC(=O)Nc1ccc2c(c1)OCO2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is CEUMLCUVWRVYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11(12-3-6-14(7-4-12)25(2,21)22)18-17(20)19-13-5-8-15-16(9-13)24-10-23-15/h3-9,11H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 362.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 42930014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).