1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea

C18H18N4O5S — CID 48803101

IUPAC1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea
SMILESCNS(=O)(=O)c1ccc(C(C)NC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C18H18N4O5S/c1-10(11-3-6-13(7-4-11)28(26,27)19-2)20-18(25)21-12-5-8-14-15(9-12)17(24)22-16(14)23/h3-10,19H,1-2H3,(H2,20,21,25)(H,22,23,24)
InChIKeyKHGYOHRTTGKGAH-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.36
Rot. Bonds5

About 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea

1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea (PubChem CID 48803101) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea
PubChem CID48803101
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea
SMILESCNS(=O)(=O)c1ccc(C(C)NC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C18H18N4O5S/c1-10(11-3-6-13(7-4-11)28(26,27)19-2)20-18(25)21-12-5-8-14-15(9-12)17(24)22-16(14)23/h3-10,19H,1-2H3,(H2,20,21,25)(H,22,23,24)
InChIKeyKHGYOHRTTGKGAH-UHFFFAOYSA-N
XLogP1.36
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-(1,3-dioxoisoindol-5-yl)urea
CID 10134845
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686
(2S)-2-amino-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119304077
N-(1,3-dioxoisoindol-5-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993145
1-(4-propan-2-ylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 55696372
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
CID 61265736
1-(4-methylphenyl)-3-[(1S)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 27734788
1-(3-bromo-4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78874719
1-(9H-fluoren-2-yl)-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
CID 51945151
butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
CID 91348312
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(methylsulfamoyl)benzamide
CID 51537719
1-(3-chloro-4-methylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 24612359

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea?
The IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea (CID 48803101) is 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea is CNS(=O)(=O)c1ccc(C(C)NC(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea?
The InChIKey is KHGYOHRTTGKGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-10(11-3-6-13(7-4-11)28(26,27)19-2)20-18(25)21-12-5-8-14-15(9-12)17(24)22-16(14)23/h3-10,19H,1-2H3,(H2,20,21,25)(H,22,23,24).
What are the key properties of 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea?
1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea has a molecular weight of 402.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-5-yl)-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]urea is sourced from PubChem (CID 48803101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).