2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine

C18H19ClN6O2S — CID 85147541

IUPAC2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine
SMILESCCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClN6O2S/c1-2-16(23-24-18(21)22)15-10-25(17-8-3-11(19)9-14(15)17)28(26,27)13-6-4-12(20)5-7-13/h3-10H,2,20H2,1H3,(H4,21,22,24)
InChIKeyNAJKMNKOXKQBEL-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine

2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine (PubChem CID 85147541) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine.

Molecular Properties

Compound Name2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine
PubChem CID85147541
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC Name2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine
SMILESCCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(Cl)cc12
InChIInChI=1S/C18H19ClN6O2S/c1-2-16(23-24-18(21)22)15-10-25(17-8-3-11(19)9-14(15)17)28(26,27)13-6-4-12(20)5-7-13/h3-10H,2,20H2,1H3,(H4,21,22,24)
InChIKeyNAJKMNKOXKQBEL-UHFFFAOYSA-N
XLogP2.50
TPSA141.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine?
The IUPAC name of 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine (CID 85147541) is 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine.
What is the SMILES notation for 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine?
The canonical SMILES for 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine is CCC(=NN=C(N)N)c1cn(S(=O)(=O)c2ccc(N)cc2)c2ccc(Cl)cc12.
What is the InChIKey of 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine?
The InChIKey is NAJKMNKOXKQBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c1-2-16(23-24-18(21)22)15-10-25(17-8-3-11(19)9-14(15)17)28(26,27)13-6-4-12(20)5-7-13/h3-10H,2,20H2,1H3,(H4,21,22,24).
What are the key properties of 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine?
2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine has a molecular weight of 418.91 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-aminophenyl)sulfonyl-5-chloroindol-3-yl]propylideneamino]guanidine is sourced from PubChem (CID 85147541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).