N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide

C20H19Cl2N3O3S2 — CID 167242226

IUPACN-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide
SMILESO=CN1CCC(S(=O)c2ccc(S(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1
InChIInChI=1S/C20H19Cl2N3O3S2/c21-16-5-6-18(20-19(16)17(22)11-23-20)24-30(28)15-3-1-13(2-4-15)29(27)14-7-9-25(12-26)10-8-14/h1-6,11-12,14,23-24H,7-10H2
InChIKeyAXLLUZMXQZOCRW-UHFFFAOYSA-N
MW484.43 g/mol
LogP4.34
Rot. Bonds6

About N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide

N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide (PubChem CID 167242226) has the molecular formula C20H19Cl2N3O3S2 and a molecular weight of 484.43 g/mol. Its IUPAC name is N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide.

Molecular Properties

Compound NameN-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide
PubChem CID167242226
Molecular FormulaC20H19Cl2N3O3S2
Molecular Weight484.43 g/mol
Exact Mass483.02
IUPAC NameN-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide
SMILESO=CN1CCC(S(=O)c2ccc(S(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1
InChIInChI=1S/C20H19Cl2N3O3S2/c21-16-5-6-18(20-19(16)17(22)11-23-20)24-30(28)15-3-1-13(2-4-15)29(27)14-7-9-25(12-26)10-8-14/h1-6,11-12,14,23-24H,7-10H2
InChIKeyAXLLUZMXQZOCRW-UHFFFAOYSA-N
XLogP4.34
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide?
The IUPAC name of N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide (CID 167242226) is N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide.
What is the SMILES notation for N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide?
The canonical SMILES for N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide is O=CN1CCC(S(=O)c2ccc(S(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)cc2)CC1.
What is the InChIKey of N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide?
The InChIKey is AXLLUZMXQZOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S2/c21-16-5-6-18(20-19(16)17(22)11-23-20)24-30(28)15-3-1-13(2-4-15)29(27)14-7-9-25(12-26)10-8-14/h1-6,11-12,14,23-24H,7-10H2.
What are the key properties of N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide?
N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide has a molecular weight of 484.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichloro-1H-indol-7-yl)-4-(1-formylpiperidin-4-yl)sulfinylbenzenesulfinamide is sourced from PubChem (CID 167242226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).