1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea

C21H28BrN3O5S — CID 134822483

IUPAC1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea
SMILESCCCOc1cc(NS(C)(=O)=O)c(OCCC)cc1CNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H28BrN3O5S/c1-4-9-29-19-13-18(25-31(3,27)28)20(30-10-5-2)11-15(19)14-23-21(26)24-17-8-6-7-16(22)12-17/h6-8,11-13,25H,4-5,9-10,14H2,1-3H3,(H2,23,24,26)
InChIKeyRKMONSYWIQKLLC-UHFFFAOYSA-N
MW514.44 g/mol
LogP4.72
Rot. Bonds11

About 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea

1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea (PubChem CID 134822483) has the molecular formula C21H28BrN3O5S and a molecular weight of 514.44 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea
PubChem CID134822483
Molecular FormulaC21H28BrN3O5S
Molecular Weight514.44 g/mol
Exact Mass513.09
IUPAC Name1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea
SMILESCCCOc1cc(NS(C)(=O)=O)c(OCCC)cc1CNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H28BrN3O5S/c1-4-9-29-19-13-18(25-31(3,27)28)20(30-10-5-2)11-15(19)14-23-21(26)24-17-8-6-7-16(22)12-17/h6-8,11-13,25H,4-5,9-10,14H2,1-3H3,(H2,23,24,26)
InChIKeyRKMONSYWIQKLLC-UHFFFAOYSA-N
XLogP4.72
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea (CID 134822483) is 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea is CCCOc1cc(NS(C)(=O)=O)c(OCCC)cc1CNC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea?
The InChIKey is RKMONSYWIQKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O5S/c1-4-9-29-19-13-18(25-31(3,27)28)20(30-10-5-2)11-15(19)14-23-21(26)24-17-8-6-7-16(22)12-17/h6-8,11-13,25H,4-5,9-10,14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea?
1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea has a molecular weight of 514.44 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[[4-(methanesulfonamido)-2,5-dipropoxyphenyl]methyl]urea is sourced from PubChem (CID 134822483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).