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

C20H27N3O5S — CID 122182192

IUPAC1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H27N3O5S/c1-5-27-18-12-17(23-29(4,25)26)19(28-6-2)11-15(18)13-21-20(24)22-16-9-7-14(3)8-10-16/h7-12,23H,5-6,13H2,1-4H3,(H2,21,22,24)
InChIKeyADBBUKZUEBEVEK-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.49
Rot. Bonds9

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

1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea (PubChem CID 122182192) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea
PubChem CID122182192
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H27N3O5S/c1-5-27-18-12-17(23-29(4,25)26)19(28-6-2)11-15(18)13-21-20(24)22-16-9-7-14(3)8-10-16/h7-12,23H,5-6,13H2,1-4H3,(H2,21,22,24)
InChIKeyADBBUKZUEBEVEK-UHFFFAOYSA-N
XLogP3.49
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-Benzyl-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
CID 122182197
N-(2,5-dimethoxyphenyl)-N'-(3-methoxybenzyl)thiourea
CID 899558
1-(2,5-Dimethoxyphenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514749
1-(2,5-Dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818586
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
Methyl 5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]-2-propoxybenzoate
CID 145950748
Methyl 2-butoxy-5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]benzoate
CID 145957219
5-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methylcarbamoylamino]-2-ethoxy-N-(4-methylphenyl)benzamide
CID 145960181

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea (CID 122182192) is 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea is CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea?
The InChIKey is ADBBUKZUEBEVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-5-27-18-12-17(23-29(4,25)26)19(28-6-2)11-15(18)13-21-20(24)22-16-9-7-14(3)8-10-16/h7-12,23H,5-6,13H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea?
1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 421.52 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 122182192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).