4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide

C19H20Cl2N4O2S2 — CID 164863587

IUPAC4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide
SMILESO=S(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc(S(=O)N2CCCNCC2)cc1
InChIInChI=1S/C19H20Cl2N4O2S2/c20-15-6-7-17(19-18(15)16(21)12-23-19)24-28(26)13-2-4-14(5-3-13)29(27)25-10-1-8-22-9-11-25/h2-7,12,22-24H,1,8-11H2
InChIKeyHYAICQAVIGTBCZ-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.93
Rot. Bonds5

About 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide

4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide (PubChem CID 164863587) has the molecular formula C19H20Cl2N4O2S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide
PubChem CID164863587
Molecular FormulaC19H20Cl2N4O2S2
Molecular Weight471.44 g/mol
Exact Mass470.04
IUPAC Name4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide
SMILESO=S(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc(S(=O)N2CCCNCC2)cc1
InChIInChI=1S/C19H20Cl2N4O2S2/c20-15-6-7-17(19-18(15)16(21)12-23-19)24-28(26)13-2-4-14(5-3-13)29(27)25-10-1-8-22-9-11-25/h2-7,12,22-24H,1,8-11H2
InChIKeyHYAICQAVIGTBCZ-UHFFFAOYSA-N
XLogP3.93
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide?
The IUPAC name of 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide (CID 164863587) is 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide.
What is the SMILES notation for 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide?
The canonical SMILES for 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide is O=S(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1ccc(S(=O)N2CCCNCC2)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide?
The InChIKey is HYAICQAVIGTBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2S2/c20-15-6-7-17(19-18(15)16(21)12-23-19)24-28(26)13-2-4-14(5-3-13)29(27)25-10-1-8-22-9-11-25/h2-7,12,22-24H,1,8-11H2.
What are the key properties of 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide?
4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide has a molecular weight of 471.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylsulfinyl)-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfinamide is sourced from PubChem (CID 164863587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).