2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

C18H18ClN5O3S — CID 87970617

IUPAC2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2cc(C(C)=NN=C(N)N)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H18ClN5O3S/c1-11(22-23-18(20)21)16-10-24(17-8-3-12(19)9-15(16)17)28(25,26)14-6-4-13(27-2)5-7-14/h3-10H,1-2H3,(H4,20,21,23)
InChIKeyBPMQGRZMQVRVQD-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.54
Rot. Bonds5

About 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine

2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (PubChem CID 87970617) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
PubChem CID87970617
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2cc(C(C)=NN=C(N)N)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H18ClN5O3S/c1-11(22-23-18(20)21)16-10-24(17-8-3-12(19)9-15(16)17)28(25,26)14-6-4-13(27-2)5-7-14/h3-10H,1-2H3,(H4,20,21,23)
InChIKeyBPMQGRZMQVRVQD-UHFFFAOYSA-N
XLogP2.54
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.54
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-[(Z)-1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10070727
2-[(E)-1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]pentylideneamino]guanidine
CID 87970805
2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine
CID 85147541
2-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10001896
2-[1-[1-(4-aminophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 75115720
2-[1-[1-(benzenesulfonyl)-5-cyanoindol-3-yl]ethylideneamino]guanidine
CID 85134514
2-[(Z)-[(5-chloro-1-naphthalen-2-ylsulfonylindol-3-yl)-cyclopropylmethylidene]amino]guanidine
CID 87970516
2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
CID 22394701
2-[(E)-1-[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 52943890
2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 85088396
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
2-[1-(5-fluoro-1-naphthalen-2-ylsulfonylindol-3-yl)propylideneamino]guanidine
CID 73082585

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine (CID 87970617) is 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is COc1ccc(S(=O)(=O)n2cc(C(C)=NN=C(N)N)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
The InChIKey is BPMQGRZMQVRVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-11(22-23-18(20)21)16-10-24(17-8-3-12(19)9-15(16)17)28(25,26)14-6-4-13(27-2)5-7-14/h3-10H,1-2H3,(H4,20,21,23).
What are the key properties of 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine?
2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine has a molecular weight of 419.89 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine is sourced from PubChem (CID 87970617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).