1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea

C15H23N3O5S — CID 113071711

IUPAC1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C15H23N3O5S/c1-11(2)17-15(19)16-6-7-18(24(3,20)21)12-4-5-13-14(10-12)23-9-8-22-13/h4-5,10-11H,6-9H2,1-3H3,(H2,16,17,19)
InChIKeyJGORIAZRFRNDPN-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.93
Rot. Bonds6

About 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea

1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea (PubChem CID 113071711) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
PubChem CID113071711
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C15H23N3O5S/c1-11(2)17-15(19)16-6-7-18(24(3,20)21)12-4-5-13-14(10-12)23-9-8-22-13/h4-5,10-11H,6-9H2,1-3H3,(H2,16,17,19)
InChIKeyJGORIAZRFRNDPN-UHFFFAOYSA-N
XLogP0.93
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113146189
1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070206
1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072346
1-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070637
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680352
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]butanamide
CID 113071629
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
CID 100551498
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680349

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea (CID 113071711) is 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea?
The InChIKey is JGORIAZRFRNDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11(2)17-15(19)16-6-7-18(24(3,20)21)12-4-5-13-14(10-12)23-9-8-22-13/h4-5,10-11H,6-9H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea?
1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea has a molecular weight of 357.43 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 113071711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).