1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea

C20H27N3O5S — CID 122182197

IUPAC1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)NCc1ccccc1
InChIInChI=1S/C20H27N3O5S/c1-4-27-18-12-17(23-29(3,25)26)19(28-5-2)11-16(18)14-22-20(24)21-13-15-9-7-6-8-10-15/h6-12,23H,4-5,13-14H2,1-3H3,(H2,21,22,24)
InChIKeyQSHDKOQYBLMLQD-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.85
Rot. Bonds10

About 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea

1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 122182197) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID122182197
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)NCc1ccccc1
InChIInChI=1S/C20H27N3O5S/c1-4-27-18-12-17(23-29(3,25)26)19(28-5-2)11-16(18)14-22-20(24)21-13-15-9-7-6-8-10-15/h6-12,23H,4-5,13-14H2,1-3H3,(H2,21,22,24)
InChIKeyQSHDKOQYBLMLQD-UHFFFAOYSA-N
XLogP2.85
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea
CID 122182192
1-(4-Bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
CID 122182193
1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea
CID 122182196
1-(2,5-Dimethoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514749
1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-phenylurea
CID 122182191
1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methoxyphenyl)urea
CID 122182194
5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]-2-ethoxy-N-ethylbenzamide
CID 145950066
5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]-2-ethoxy-N-methylbenzamide
CID 145963522
5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]-2-ethoxy-N-propylbenzamide
CID 145972458
1-[[2,5-Diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea
CID 122182195
1-(4-(Methyl-sulfonamido)-2,5-diprop-oxybenzyl)-3-(3-bromophenyl)urea
CID 134822483
1-(2,5-Diethoxy-benzyl)-3-phenyl-urea
CID 156612611

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea (CID 122182197) is 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea is CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is QSHDKOQYBLMLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-4-27-18-12-17(23-29(3,25)26)19(28-5-2)11-16(18)14-22-20(24)21-13-15-9-7-6-8-10-15/h6-12,23H,4-5,13-14H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 421.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 122182197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).