2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

C25H34BrN3O3S — CID 11016954

IUPAC2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
SMILESCc1c(C)c(S(=O)(=O)N/C(=N/Cc2ccc(Br)cc2)NC(C)(C)C)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C25H34BrN3O3S/c1-15-16(2)22(17(3)20-13-25(7,8)32-21(15)20)33(30,31)29-23(28-24(4,5)6)27-14-18-9-11-19(26)12-10-18/h9-12H,13-14H2,1-8H3,(H2,27,28,29)
InChIKeyAFYCVIYMYMVJQZ-UHFFFAOYSA-N
MW536.54 g/mol
LogP5.31
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (PubChem CID 11016954) has the molecular formula C25H34BrN3O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
PubChem CID11016954
Molecular FormulaC25H34BrN3O3S
Molecular Weight536.54 g/mol
Exact Mass535.15
IUPAC Name2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
SMILESCc1c(C)c(S(=O)(=O)N/C(=N/Cc2ccc(Br)cc2)NC(C)(C)C)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C25H34BrN3O3S/c1-15-16(2)22(17(3)20-13-25(7,8)32-21(15)20)33(30,31)29-23(28-24(4,5)6)27-14-18-9-11-19(26)12-10-18/h9-12H,13-14H2,1-8H3,(H2,27,28,29)
InChIKeyAFYCVIYMYMVJQZ-UHFFFAOYSA-N
XLogP5.31
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (CID 11016954) is 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is Cc1c(C)c(S(=O)(=O)N/C(=N/Cc2ccc(Br)cc2)NC(C)(C)C)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
The InChIKey is AFYCVIYMYMVJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O3S/c1-15-16(2)22(17(3)20-13-25(7,8)32-21(15)20)33(30,31)29-23(28-24(4,5)6)27-14-18-9-11-19(26)12-10-18/h9-12H,13-14H2,1-8H3,(H2,27,28,29).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?
2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine has a molecular weight of 536.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-tert-butyl-3-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is sourced from PubChem (CID 11016954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).