1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea

C27H34N4O3S — CID 46882305

IUPAC1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H34N4O3S/c1-26(2,3)20-8-12-21(13-9-20)29-25(32)30-22-14-16-24(17-15-22)35(33,34)31-23-10-6-19(7-11-23)18-27(4,5)28/h6-17,31H,18,28H2,1-5H3,(H2,29,30,32)
InChIKeyMYUCGCWNJHYMHV-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.71
Rot. Bonds7

About 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea

1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea (PubChem CID 46882305) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea
PubChem CID46882305
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H34N4O3S/c1-26(2,3)20-8-12-21(13-9-20)29-25(32)30-22-14-16-24(17-15-22)35(33,34)31-23-10-6-19(7-11-23)18-27(4,5)28/h6-17,31H,18,28H2,1-5H3,(H2,29,30,32)
InChIKeyMYUCGCWNJHYMHV-UHFFFAOYSA-N
XLogP5.71
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-[(2,3-dichlorophenyl)methyl]urea
CID 130447348
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
1-[(4-tert-butylphenyl)sulfonylamino]-3-phenylurea
CID 17429773
1-(4-aminophenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 166423475
N-[4-[(4-ethylphenyl)sulfamoyl]phenyl]acetamide
CID 798958
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
2-(4-tert-butylphenoxy)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3278728
1-(benzenesulfonyl)-3-(4-tert-butylphenyl)urea
CID 58646054

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea (CID 46882305) is 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea is CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is MYUCGCWNJHYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-26(2,3)20-8-12-21(13-9-20)29-25(32)30-22-14-16-24(17-15-22)35(33,34)31-23-10-6-19(7-11-23)18-27(4,5)28/h6-17,31H,18,28H2,1-5H3,(H2,29,30,32).
What are the key properties of 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea?
1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 494.66 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 46882305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).