2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine

C19H18BrN5O2S — CID 22394648

IUPAC2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
SMILESNC(N)=N/N=C1\CCCc2c1c1cc(Br)ccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18BrN5O2S/c20-12-9-10-16-14(11-12)18-15(23-24-19(21)22)7-4-8-17(18)25(16)28(26,27)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H4,21,22,24)/b23-15+
InChIKeyAUQYPYVUGXEYRH-HZHRSRAPSA-N
MW460.36 g/mol
LogP2.95
Rot. Bonds3

About 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine

2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine (PubChem CID 22394648) has the molecular formula C19H18BrN5O2S and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
PubChem CID22394648
Molecular FormulaC19H18BrN5O2S
Molecular Weight460.36 g/mol
Exact Mass459.04
IUPAC Name2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
SMILESNC(N)=N/N=C1\CCCc2c1c1cc(Br)ccc1n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18BrN5O2S/c20-12-9-10-16-14(11-12)18-15(23-24-19(21)22)7-4-8-17(18)25(16)28(26,27)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H4,21,22,24)/b23-15+
InChIKeyAUQYPYVUGXEYRH-HZHRSRAPSA-N
XLogP2.95
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.95
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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Related Compounds

2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,2-dimethyl-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
CID 22394688
2-[(Z)-[1-(benzenesulfonyl)-6,7-dihydro-5H-indol-4-ylidene]amino]guanidine
CID 22725397
2-[(E)-[9-(benzenesulfonyl)-2,2-dimethyl-6-(trifluoromethoxy)-1,3-dihydrocarbazol-4-ylidene]amino]guanidine
CID 22394650
[1-(benzenesulfonyl)-5-bromoindol-3-yl]methanol
CID 66852224
1-(benzenesulfonyl)-2,5-dibromopyrrole
CID 71523732
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
6-(benzenesulfonyl)-2-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147103
1-(benzenesulfonyl)-6-bromoindazol-3-amine
CID 163248810
1-(benzenesulfonyl)-5-bromoindole-2-sulfonyl chloride
CID 88924862
2-[(E)-(6-bromo-2-phenyl-1,2,3,9-tetrahydrocarbazol-4-ylidene)amino]guanidine
CID 135847963
1-(benzenesulfonyl)-5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 172609522
(NZ)-N-(6-bromo-9-ethyl-3,4-dihydro-2H-carbazol-1-ylidene)hydroxylamine
CID 5399879

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine (CID 22394648) is 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine is NC(N)=N/N=C1\CCCc2c1c1cc(Br)ccc1n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
The InChIKey is AUQYPYVUGXEYRH-HZHRSRAPSA-N. The full InChI is InChI=1S/C19H18BrN5O2S/c20-12-9-10-16-14(11-12)18-15(23-24-19(21)22)7-4-8-17(18)25(16)28(26,27)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8H2,(H4,21,22,24)/b23-15+.
What are the key properties of 2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
2-[(E)-[9-(benzenesulfonyl)-6-bromo-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine has a molecular weight of 460.36 g/mol, XLogP of 2.95, 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-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine is sourced from PubChem (CID 22394648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).