2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

C19H21N5O4S — CID 10001896

IUPAC2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2cc(/C(C)=N\N=C(N)N)c3ccccc32)cc1OC
InChIInChI=1S/C19H21N5O4S/c1-12(22-23-19(20)21)15-11-24(16-7-5-4-6-14(15)16)29(25,26)13-8-9-17(27-2)18(10-13)28-3/h4-11H,1-3H3,(H4,20,21,23)/b22-12-
InChIKeyBJAOQRLRXWIAJD-UUYOSTAYSA-N
MW415.48 g/mol
LogP1.89
Rot. Bonds6

About 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (PubChem CID 10001896) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
PubChem CID10001896
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2cc(/C(C)=N\N=C(N)N)c3ccccc32)cc1OC
InChIInChI=1S/C19H21N5O4S/c1-12(22-23-19(20)21)15-11-24(16-7-5-4-6-14(15)16)29(25,26)13-8-9-17(27-2)18(10-13)28-3/h4-11H,1-3H3,(H4,20,21,23)/b22-12-
InChIKeyBJAOQRLRXWIAJD-UUYOSTAYSA-N
XLogP1.89
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.89
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine
CID 22394667
2-[1-[1-(4-aminophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 75115720
2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 85088396
2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 87970617
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-[(Z)-1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]indol-3-yl]ethylideneamino]guanidine
CID 10474545
2-[(E)-1-(1-naphthalen-2-ylsulfonylindol-3-yl)pentylideneamino]guanidine
CID 87969673
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
1-(3,4-dimethoxyphenyl)sulfonyl-3-(1-methylpyrrolidin-3-yl)indole
CID 10272325
1-naphthalen-2-ylsulfonylindole-3-carboxamide
CID 16654882

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (CID 10001896) is 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is COc1ccc(S(=O)(=O)n2cc(/C(C)=N\N=C(N)N)c3ccccc32)cc1OC.
What is the InChIKey of 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The InChIKey is BJAOQRLRXWIAJD-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-12(22-23-19(20)21)15-11-24(16-7-5-4-6-14(15)16)29(25,26)13-8-9-17(27-2)18(10-13)28-3/h4-11H,1-3H3,(H4,20,21,23)/b22-12-.
What are the key properties of 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine has a molecular weight of 415.48 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 10001896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).