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

C19H24BrN3O5S — CID 122182193

IUPAC1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H24BrN3O5S/c1-4-27-17-11-16(23-29(3,25)26)18(28-5-2)10-13(17)12-21-19(24)22-15-8-6-14(20)7-9-15/h6-11,23H,4-5,12H2,1-3H3,(H2,21,22,24)
InChIKeySJNOIBCXURLNBQ-UHFFFAOYSA-N
MW486.39 g/mol
LogP3.94
Rot. Bonds9

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

1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 122182193) has the molecular formula C19H24BrN3O5S and a molecular weight of 486.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID122182193
Molecular FormulaC19H24BrN3O5S
Molecular Weight486.39 g/mol
Exact Mass485.06
IUPAC Name1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H24BrN3O5S/c1-4-27-17-11-16(23-29(3,25)26)18(28-5-2)10-13(17)12-21-19(24)22-15-8-6-14(20)7-9-15/h6-11,23H,4-5,12H2,1-3H3,(H2,21,22,24)
InChIKeySJNOIBCXURLNBQ-UHFFFAOYSA-N
XLogP3.94
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.94
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-[[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
1-(4-Bromophenyl)-3-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]urea
CID 44534283
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
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-(4-Bromophenyl)-3-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-YL)urea
CID 22580959
N-[7-(methanesulfonamido)-6-phenoxy-4H-chromen-3-yl]formamide
CID 87256945
N-[4-methylidene-7-[methyl(methylsulfonyl)amino]-6-phenoxychromen-3-yl]formamide
CID 89258044
1-[(2,5-Diethoxy-4-nitrophenyl)methyl]-3-phenylurea
CID 141451543

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea (CID 122182193) is 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea is CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is SJNOIBCXURLNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O5S/c1-4-27-17-11-16(23-29(3,25)26)18(28-5-2)10-13(17)12-21-19(24)22-15-8-6-14(20)7-9-15/h6-11,23H,4-5,12H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea?
1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 486.39 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[2,5-diethoxy-4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 122182193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).