1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea

C13H18N2O5S — CID 94652752

IUPAC1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2COCCO2)cc1
InChIInChI=1S/C13H18N2O5S/c1-21(17,18)12-4-2-10(3-5-12)15-13(16)14-8-11-9-19-6-7-20-11/h2-5,11H,6-9H2,1H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyICUUOFHHXSTAAX-LLVKDONJSA-N
MW314.36 g/mol
LogP0.63
Rot. Bonds4

About 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea

1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 94652752) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID94652752
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2COCCO2)cc1
InChIInChI=1S/C13H18N2O5S/c1-21(17,18)12-4-2-10(3-5-12)15-13(16)14-8-11-9-19-6-7-20-11/h2-5,11H,6-9H2,1H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyICUUOFHHXSTAAX-LLVKDONJSA-N
XLogP0.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 94652754
ethyl N-[4-[[(2S)-1,4-dioxan-2-yl]methylcarbamoylamino]phenyl]carbamate
CID 94653303
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(4-methoxyphenyl)phenyl]urea
CID 125178084
1-(2H-benzotriazol-5-yl)-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
CID 125157213
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[4-(2-methoxyphenoxy)phenyl]urea
CID 94652910
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea
CID 125180090
4-[[(2R)-1,4-dioxan-2-yl]methylcarbamoylamino]-N-ethyl-N-phenylbenzamide
CID 97283753
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 94652916
1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[4-phenyl-3-(trifluoromethyl)phenyl]urea
CID 94655499
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
1-(cyclopropylmethyl)-3-[4-[[(3S)-oxolan-3-yl]methylsulfonyl]phenyl]urea
CID 95626213

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea (CID 94652752) is 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea is CS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2COCCO2)cc1.
What is the InChIKey of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is ICUUOFHHXSTAAX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(17,18)12-4-2-10(3-5-12)15-13(16)14-8-11-9-19-6-7-20-11/h2-5,11H,6-9H2,1H3,(H2,14,15,16)/t11-/m1/s1.
What are the key properties of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea?
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 314.36 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 94652752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).