2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine

C20H23N5O2S — CID 87970881

IUPAC2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine
SMILESCC(C)CC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H23N5O2S/c1-14(2)12-18(23-24-20(21)22)17-13-25(19-11-7-6-10-16(17)19)28(26,27)15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H4,21,22,24)
InChIKeyRWVKGMKJALHOPJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.90
Rot. Bonds6

About 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine

2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine (PubChem CID 87970881) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine.

Molecular Properties

Compound Name2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine
PubChem CID87970881
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine
SMILESCC(C)CC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H23N5O2S/c1-14(2)12-18(23-24-20(21)22)17-13-25(19-11-7-6-10-16(17)19)28(26,27)15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H4,21,22,24)
InChIKeyRWVKGMKJALHOPJ-UHFFFAOYSA-N
XLogP2.90
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.90
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-[1-[1-(4-aminophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 75115720
2-[(E)-1-(1-naphthalen-2-ylsulfonylindol-3-yl)pentylideneamino]guanidine
CID 87969673
2-[(E)-1-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pentylideneamino]guanidine
CID 87970714
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10001896
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine
CID 85147541
2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
CID 85134514
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
2-[1-(5-fluoro-1-naphthalen-2-ylsulfonylindol-3-yl)propylideneamino]guanidine
CID 73082585
1-[1-(benzenesulfonyl)indol-3-yl]-2-methylprop-2-en-1-imine
CID 123702867
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine?
The IUPAC name of 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine (CID 87970881) is 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine.
What is the SMILES notation for 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine?
The canonical SMILES for 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine is CC(C)CC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine?
The InChIKey is RWVKGMKJALHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14(2)12-18(23-24-20(21)22)17-13-25(19-11-7-6-10-16(17)19)28(26,27)15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H4,21,22,24).
What are the key properties of 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine?
2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine has a molecular weight of 397.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbutylidene]amino]guanidine is sourced from PubChem (CID 87970881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).