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

C21H29N3O7S — CID 122182196

IUPAC1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29N3O7S/c1-6-30-18-12-16(24-32(5,26)27)19(31-7-2)10-14(18)13-22-21(25)23-15-8-9-17(28-3)20(11-15)29-4/h8-12,24H,6-7,13H2,1-5H3,(H2,22,23,25)
InChIKeyMXLLZUGZFRWOMO-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.19
Rot. Bonds11

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

1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 122182196) has the molecular formula C21H29N3O7S and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID122182196
Molecular FormulaC21H29N3O7S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H29N3O7S/c1-6-30-18-12-16(24-32(5,26)27)19(31-7-2)10-14(18)13-22-21(25)23-15-8-9-17(28-3)20(11-15)29-4/h8-12,24H,6-7,13H2,1-5H3,(H2,22,23,25)
InChIKeyMXLLZUGZFRWOMO-UHFFFAOYSA-N
XLogP3.19
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea (CID 122182196) is 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea is CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is MXLLZUGZFRWOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7S/c1-6-30-18-12-16(24-32(5,26)27)19(31-7-2)10-14(18)13-22-21(25)23-15-8-9-17(28-3)20(11-15)29-4/h8-12,24H,6-7,13H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea?
1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 467.54 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 122182196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).