1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea

C14H21N3O5S — CID 38217151

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
SMILESCS(=O)(=O)NCCCNC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H21N3O5S/c1-23(19,20)17-8-4-7-15-14(18)16-9-11-10-21-12-5-2-3-6-13(12)22-11/h2-3,5-6,11,17H,4,7-10H2,1H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyBARFYCMKQNMSTJ-LLVKDONJSA-N
MW343.41 g/mol
LogP0.06
Rot. Bonds7

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea (PubChem CID 38217151) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
PubChem CID38217151
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea
SMILESCS(=O)(=O)NCCCNC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H21N3O5S/c1-23(19,20)17-8-4-7-15-14(18)16-9-11-10-21-12-5-2-3-6-13(12)22-11/h2-3,5-6,11,17H,4,7-10H2,1H3,(H2,15,16,18)/t11-/m1/s1
InChIKeyBARFYCMKQNMSTJ-LLVKDONJSA-N
XLogP0.06
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875391
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36509968
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
CID 51928383
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 38204679
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 24612836

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea (CID 38217151) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea is CS(=O)(=O)NCCCNC(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea?
The InChIKey is BARFYCMKQNMSTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-23(19,20)17-8-4-7-15-14(18)16-9-11-10-21-12-5-2-3-6-13(12)22-11/h2-3,5-6,11,17H,4,7-10H2,1H3,(H2,15,16,18)/t11-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea has a molecular weight of 343.41 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3-(methanesulfonamido)propyl]urea is sourced from PubChem (CID 38217151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).