1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea

C25H27N5O4S — CID 21428028

IUPAC1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)cc(Cc2ccccc2)c1O
InChIInChI=1S/C25H27N5O4S/c1-25(2,3)22-15-18(14-19(23(22)31)13-17-7-5-4-6-8-17)16-27-24(32)28-20-9-11-21(12-10-20)35(33,34)30-29-26/h4-12,14-15,31H,13,16H2,1-3H3,(H2,27,28,32)
InChIKeyZNZRCXYFUBVMDC-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.60
Rot. Bonds7

About 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea

1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea (PubChem CID 21428028) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea
PubChem CID21428028
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)cc(Cc2ccccc2)c1O
InChIInChI=1S/C25H27N5O4S/c1-25(2,3)22-15-18(14-19(23(22)31)13-17-7-5-4-6-8-17)16-27-24(32)28-20-9-11-21(12-10-20)35(33,34)30-29-26/h4-12,14-15,31H,13,16H2,1-3H3,(H2,27,28,32)
InChIKeyZNZRCXYFUBVMDC-UHFFFAOYSA-N
XLogP5.60
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidosulfonylphenyl)acetamide
CID 5129185
5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626283
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
1-(3-azidosulfonylpropyl)-3-[3-(3-benzyl-4-hydroxy-5-octylphenyl)propyl]urea
CID 21428009
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
1-benzyl-3-[4-(4-propan-2-ylphenyl)sulfonylphenyl]urea
CID 155612864
1-benzyl-3-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]urea
CID 160890022
1-(4-azidosulfonylphenyl)-3-[2-[3-tert-butyl-4-hydroxy-2-(3-propylcyclohexyl)phenyl]ethyl]urea
CID 21428026
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea (CID 21428028) is 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2ccc(S(=O)(=O)N=[N+]=[N-])cc2)cc(Cc2ccccc2)c1O.
What is the InChIKey of 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea?
The InChIKey is ZNZRCXYFUBVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-25(2,3)22-15-18(14-19(23(22)31)13-17-7-5-4-6-8-17)16-27-24(32)28-20-9-11-21(12-10-20)35(33,34)30-29-26/h4-12,14-15,31H,13,16H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea?
1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea has a molecular weight of 493.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidosulfonylphenyl)-3-[(3-benzyl-5-tert-butyl-4-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 21428028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).