1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea

C22H29N3O5S — CID 42928280

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H29N3O5S/c1-15(2)25-31(27,28)14-18-6-4-17(5-7-18)13-23-22(26)24-16(3)19-8-9-20-21(12-19)30-11-10-29-20/h4-9,12,15-16,25H,10-11,13-14H2,1-3H3,(H2,23,24,26)
InChIKeyBXDSZUQZJPYNIE-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.85
Rot. Bonds8

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea (PubChem CID 42928280) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
PubChem CID42928280
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H29N3O5S/c1-15(2)25-31(27,28)14-18-6-4-17(5-7-18)13-23-22(26)24-16(3)19-8-9-20-21(12-19)30-11-10-29-20/h4-9,12,15-16,25H,10-11,13-14H2,1-3H3,(H2,23,24,26)
InChIKeyBXDSZUQZJPYNIE-UHFFFAOYSA-N
XLogP2.85
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(furan-3-ylmethyl)urea
CID 51083677
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]methyl]-N,N-diethylbenzamide
CID 55741303
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 95350173
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 49480430
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 33038839

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea (CID 42928280) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
The InChIKey is BXDSZUQZJPYNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-15(2)25-31(27,28)14-18-6-4-17(5-7-18)13-23-22(26)24-16(3)19-8-9-20-21(12-19)30-11-10-29-20/h4-9,12,15-16,25H,10-11,13-14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea has a molecular weight of 447.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 42928280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).