1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea

C15H21N3O7S — CID 97270309

IUPAC1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea
SMILESCOc1cc2c(cc1NC(=O)NC[C@H]1CN(S(C)(=O)=O)CCO1)OCO2
InChIInChI=1S/C15H21N3O7S/c1-22-12-6-14-13(24-9-25-14)5-11(12)17-15(19)16-7-10-8-18(3-4-23-10)26(2,20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)/t10-/m0/s1
InChIKeyQFNAIYNNUDRDNK-JTQLQIEISA-N
MW387.41 g/mol
LogP0.21
Rot. Bonds5

About 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea

1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea (PubChem CID 97270309) has the molecular formula C15H21N3O7S and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea
PubChem CID97270309
Molecular FormulaC15H21N3O7S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC Name1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea
SMILESCOc1cc2c(cc1NC(=O)NC[C@H]1CN(S(C)(=O)=O)CCO1)OCO2
InChIInChI=1S/C15H21N3O7S/c1-22-12-6-14-13(24-9-25-14)5-11(12)17-15(19)16-7-10-8-18(3-4-23-10)26(2,20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)/t10-/m0/s1
InChIKeyQFNAIYNNUDRDNK-JTQLQIEISA-N
XLogP0.21
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea with MolForge

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Related Compounds

1-(2,3-difluorophenyl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea
CID 97285718
1-(1-ethyltriazol-4-yl)-3-[[(2R)-4-methylsulfonylmorpholin-2-yl]methyl]urea
CID 125166321
1-(2-chloro-4,6-dimethylphenyl)-3-[(4-methylsulfonylmorpholin-2-yl)methyl]urea
CID 118782940
N-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 97437904
1-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(6-methoxy-1,3-benzodioxol-5-yl)urea
CID 97454506
N-methyl-3-[[(2R)-4-methylsulfonylmorpholin-2-yl]methylcarbamoylamino]benzamide
CID 125161188
1-(1H-indazol-5-yl)-3-[(4-methylsulfonylmorpholin-2-yl)methyl]urea
CID 72916049
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
3,5-dichloro-4-methyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]benzamide
CID 72894552
1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51579370
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
2-(2,3-dihydro-1H-inden-2-yl)-N-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]acetamide
CID 124754537

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea?
The IUPAC name of 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea (CID 97270309) is 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea.
What is the SMILES notation for 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea?
The canonical SMILES for 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea is COc1cc2c(cc1NC(=O)NC[C@H]1CN(S(C)(=O)=O)CCO1)OCO2.
What is the InChIKey of 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea?
The InChIKey is QFNAIYNNUDRDNK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N3O7S/c1-22-12-6-14-13(24-9-25-14)5-11(12)17-15(19)16-7-10-8-18(3-4-23-10)26(2,20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H2,16,17,19)/t10-/m0/s1.
What are the key properties of 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea?
1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea has a molecular weight of 387.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzodioxol-5-yl)-3-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]urea is sourced from PubChem (CID 97270309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).