2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine

C21H22BrN5O2S — CID 22394688

IUPAC2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
SMILESCC1(C)C/C(=N\N=C(N)N)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)C1
InChIInChI=1S/C21H22BrN5O2S/c1-21(2)11-16(25-26-20(23)24)19-15-10-13(22)8-9-17(15)27(18(19)12-21)30(28,29)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H4,23,24,26)/b25-16+
InChIKeyUWHHERVGQDMZND-PCLIKHOPSA-N
MW488.41 g/mol
LogP3.59
Rot. Bonds3

About 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine

2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine (PubChem CID 22394688) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
PubChem CID22394688
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC Name2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
SMILESCC1(C)C/C(=N\N=C(N)N)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)C1
InChIInChI=1S/C21H22BrN5O2S/c1-21(2)11-16(25-26-20(23)24)19-15-10-13(22)8-9-17(15)27(18(19)12-21)30(28,29)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H4,23,24,26)/b25-16+
InChIKeyUWHHERVGQDMZND-PCLIKHOPSA-N
XLogP3.59
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine (CID 22394688) is 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine is CC1(C)C/C(=N\N=C(N)N)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(Br)cc23)C1.
What is the InChIKey of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
The InChIKey is UWHHERVGQDMZND-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-21(2)11-16(25-26-20(23)24)19-15-10-13(22)8-9-17(15)27(18(19)12-21)30(28,29)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H4,23,24,26)/b25-16+.
What are the key properties of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine has a molecular weight of 488.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine is sourced from PubChem (CID 22394688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).