2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

C17H16N6O4S — CID 85088396

IUPAC2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C17H16N6O4S/c1-11(20-21-17(18)19)13-10-22(14-7-3-2-6-12(13)14)28(26,27)16-9-5-4-8-15(16)23(24)25/h2-10H,1H3,(H4,18,19,21)
InChIKeyVVVAUXZGEHHSJS-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.78
Rot. Bonds5

About 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (PubChem CID 85088396) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
PubChem CID85088396
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C17H16N6O4S/c1-11(20-21-17(18)19)13-10-22(14-7-3-2-6-12(13)14)28(26,27)16-9-5-4-8-15(16)23(24)25/h2-10H,1H3,(H4,18,19,21)
InChIKeyVVVAUXZGEHHSJS-UHFFFAOYSA-N
XLogP1.78
TPSA158.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[1-(4-aminophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 75115720
2-[(Z)-1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]indol-3-yl]ethylideneamino]guanidine
CID 10474545
2-[(Z)-1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10070727
2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
CID 85134514
2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 87970617
2-[(E)-1-[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 52943890
2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine
CID 87970881
2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine
CID 22394667
2-[(E)-1-(1-naphthalen-2-ylsulfonylindol-3-yl)pentylideneamino]guanidine
CID 87969673
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylindole
CID 71493856
2-methyl-N-[(E)-1-[1-(3-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 154926578
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 52708336

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (CID 85088396) is 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is CC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The InChIKey is VVVAUXZGEHHSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-11(20-21-17(18)19)13-10-22(14-7-3-2-6-12(13)14)28(26,27)16-9-5-4-8-15(16)23(24)25/h2-10H,1H3,(H4,18,19,21).
What are the key properties of 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine has a molecular weight of 400.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 85088396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).