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

C20H27N3O6S — CID 122182195

IUPAC1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H27N3O6S/c1-5-28-18-12-17(23-30(4,25)26)19(29-6-2)10-14(18)13-21-20(24)22-15-8-7-9-16(11-15)27-3/h7-12,23H,5-6,13H2,1-4H3,(H2,21,22,24)
InChIKeyWBRMRRZOXGTVRG-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.19
Rot. Bonds10

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

1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 122182195) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID122182195
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H27N3O6S/c1-5-28-18-12-17(23-30(4,25)26)19(29-6-2)10-14(18)13-21-20(24)22-15-8-7-9-16(11-15)27-3/h7-12,23H,5-6,13H2,1-4H3,(H2,21,22,24)
InChIKeyWBRMRRZOXGTVRG-UHFFFAOYSA-N
XLogP3.19
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea (CID 122182195) is 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea is CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1cccc(OC)c1.
What is the InChIKey of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is WBRMRRZOXGTVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-5-28-18-12-17(23-30(4,25)26)19(29-6-2)10-14(18)13-21-20(24)22-15-8-7-9-16(11-15)27-3/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-(3-methoxyphenyl)urea?
1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 437.52 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 122182195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).