2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine

C21H23N5O4S — CID 22394667

IUPAC2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2cc(/C(=N/N=C(N)N)C3CC3)c3ccccc32)cc1OC
InChIInChI=1S/C21H23N5O4S/c1-29-18-10-9-14(11-19(18)30-2)31(27,28)26-12-16(15-5-3-4-6-17(15)26)20(13-7-8-13)24-25-21(22)23/h3-6,9-13H,7-8H2,1-2H3,(H4,22,23,25)/b24-20+
InChIKeyRRRAUMXRYWXGIO-HIXSDJFHSA-N
MW441.51 g/mol
LogP2.28
Rot. Bonds7

About 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine

2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine (PubChem CID 22394667) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine
PubChem CID22394667
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2cc(/C(=N/N=C(N)N)C3CC3)c3ccccc32)cc1OC
InChIInChI=1S/C21H23N5O4S/c1-29-18-10-9-14(11-19(18)30-2)31(27,28)26-12-16(15-5-3-4-6-17(15)26)20(13-7-8-13)24-25-21(22)23/h3-6,9-13H,7-8H2,1-2H3,(H4,22,23,25)/b24-20+
InChIKeyRRRAUMXRYWXGIO-HIXSDJFHSA-N
XLogP2.28
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.28
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-[(Z)-1-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10001896
2-[(Z)-[(5-chloro-1-naphthalen-2-ylsulfonylindol-3-yl)-cyclopropylmethylidene]amino]guanidine
CID 87970516
2-[1-[1-(4-aminophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 75115720
1-(3,4-dimethoxyphenyl)sulfonyl-3-(1-methylpyrrolidin-3-yl)indole
CID 10272325
2-[(E)-1-(1-naphthalen-2-ylsulfonylindol-3-yl)pentylideneamino]guanidine
CID 87969673
2-[(Z)-[(1-butylsulfonyl-6-fluoroindol-3-yl)-cyclopropylmethylidene]amino]guanidine
CID 87970667
1-naphthalen-2-ylsulfonylindole-3-carboxamide
CID 16654882
tert-butyl N-[2-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23655114
2-[1-[1-(2-nitrophenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 85088396
2-[(Z)-1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 10070727
2-[1-[5-chloro-1-(4-methoxyphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 87970617
2-[1-(5-fluoro-1-naphthalen-2-ylsulfonylindol-3-yl)propylideneamino]guanidine
CID 73082585

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine (CID 22394667) is 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine is COc1ccc(S(=O)(=O)n2cc(/C(=N/N=C(N)N)C3CC3)c3ccccc32)cc1OC.
What is the InChIKey of 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine?
The InChIKey is RRRAUMXRYWXGIO-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-29-18-10-9-14(11-19(18)30-2)31(27,28)26-12-16(15-5-3-4-6-17(15)26)20(13-7-8-13)24-25-21(22)23/h3-6,9-13H,7-8H2,1-2H3,(H4,22,23,25)/b24-20+.
What are the key properties of 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine?
2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine has a molecular weight of 441.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[cyclopropyl-[1-(3,4-dimethoxyphenyl)sulfonylindol-3-yl]methylidene]amino]guanidine is sourced from PubChem (CID 22394667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).