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

C22H22F3N5O3S — CID 22394650

IUPAC2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
SMILESCC1(C)C/C(=N\N=C(N)N)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc23)C1
InChIInChI=1S/C22H22F3N5O3S/c1-21(2)11-16(28-29-20(26)27)19-15-10-13(33-22(23,24)25)8-9-17(15)30(18(19)12-21)34(31,32)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H4,26,27,29)/b28-16+
InChIKeyPHKBKISOJJIXFK-LQKURTRISA-N
MW493.51 g/mol
LogP3.73
Rot. Bonds4

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

2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine (PubChem CID 22394650) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
PubChem CID22394650
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
SMILESCC1(C)C/C(=N\N=C(N)N)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc23)C1
InChIInChI=1S/C22H22F3N5O3S/c1-21(2)11-16(28-29-20(26)27)19-15-10-13(33-22(23,24)25)8-9-17(15)30(18(19)12-21)34(31,32)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H4,26,27,29)/b28-16+
InChIKeyPHKBKISOJJIXFK-LQKURTRISA-N
XLogP3.73
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
CID 22394688
2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
CID 22394648
N'-hydroxy-3-[6-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-9-[3-(trifluoromethoxy)phenyl]sulfonylcarbazol-3-yl]benzenecarboximidamide
CID 164616341
[1-(benzenesulfonyl)-3-(4-fluorophenyl)-5-methoxyindol-2-yl]methanol
CID 142660213
2-[(Z)-[1-(benzenesulfonyl)-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine
CID 22725397
2-(benzenesulfonyl)-5-[difluoro(trifluoromethoxy)methyl]-3-methyl-4H-pyrazol-3-ol
CID 4215940
2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylimino]cyclohexan-1-one
CID 135542312
1-amino-6,6-dimethyl-2-pyridin-4-yl-3-[3-(trifluoromethoxy)phenyl]-5,7-dihydroindol-4-one
CID 151568996
[4-[5-acetyloxy-1-(benzenesulfonyl)-3-chloroindol-2-yl]phenyl] acetate
CID 10051000
5-methyl-2-(trifluoromethoxy)phenanthridin-6-one
CID 138967804
9-ethyl-3-(trifluoromethoxy)carbazole
CID 150548469
3-[2-[(1R)-1-aminoprop-2-enyl]phenyl]-1-(benzenesulfonyl)-5-phenylmethoxyindole-2-carboxylic acid
CID 67518074

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine (CID 22394650) is 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine is CC1(C)C/C(=N\N=C(N)N)c2c(n(S(=O)(=O)c3ccccc3)c3ccc(OC(F)(F)F)cc23)C1.
What is the InChIKey of 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
The InChIKey is PHKBKISOJJIXFK-LQKURTRISA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-21(2)11-16(28-29-20(26)27)19-15-10-13(33-22(23,24)25)8-9-17(15)30(18(19)12-21)34(31,32)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H4,26,27,29)/b28-16+.
What are the key properties of 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine?
2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine has a molecular weight of 493.51 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine is sourced from PubChem (CID 22394650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).