11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide

C19H22N6O4S — CID 537285

IUPAC11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
SMILESCN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C19H22N6O4S/c1-23-7-9-24(10-8-23)12-17(26)25-16-5-4-13(30(20,28)29)11-14(16)19(27)22-15-3-2-6-21-18(15)25/h2-6,11H,7-10,12H2,1H3,(H,22,27)(H2,20,28,29)
InChIKeyBXLNCQMGWFYCMI-UHFFFAOYSA-N
MW430.49 g/mol
LogP0.21
Rot. Bonds3

About 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide

11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide (PubChem CID 537285) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide.

Molecular Properties

Compound Name11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
PubChem CID537285
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
SMILESCN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C19H22N6O4S/c1-23-7-9-24(10-8-23)12-17(26)25-16-5-4-13(30(20,28)29)11-14(16)19(27)22-15-3-2-6-21-18(15)25/h2-6,11H,7-10,12H2,1H3,(H,22,27)(H2,20,28,29)
InChIKeyBXLNCQMGWFYCMI-UHFFFAOYSA-N
XLogP0.21
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
The IUPAC name of 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide (CID 537285) is 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide.
What is the SMILES notation for 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
The canonical SMILES for 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide is CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
The InChIKey is BXLNCQMGWFYCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-23-7-9-24(10-8-23)12-17(26)25-16-5-4-13(30(20,28)29)11-14(16)19(27)22-15-3-2-6-21-18(15)25/h2-6,11H,7-10,12H2,1H3,(H,22,27)(H2,20,28,29).
What are the key properties of 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide has a molecular weight of 430.49 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide is sourced from PubChem (CID 537285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).