N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide

C24H25N3O3S — CID 66980689

IUPACN-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
SMILESCCCCN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIInChI=1S/C24H25N3O3S/c1-3-4-15-27(31(2,29)30)23-12-8-5-9-18(23)17-13-14-19-22(16-17)25-20-10-6-7-11-21(20)26-24(19)28/h5-14,16,25H,3-4,15H2,1-2H3,(H,26,28)
InChIKeyFLMBOUJKJNRXFV-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.23
Rot. Bonds6

About N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide

N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide (PubChem CID 66980689) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
PubChem CID66980689
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
SMILESCCCCN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIInChI=1S/C24H25N3O3S/c1-3-4-15-27(31(2,29)30)23-12-8-5-9-18(23)17-13-14-19-22(16-17)25-20-10-6-7-11-21(20)26-24(19)28/h5-14,16,25H,3-4,15H2,1-2H3,(H,26,28)
InChIKeyFLMBOUJKJNRXFV-UHFFFAOYSA-N
XLogP5.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The IUPAC name of N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide (CID 66980689) is N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide is CCCCN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O.
What is the InChIKey of N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The InChIKey is FLMBOUJKJNRXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-4-15-27(31(2,29)30)23-12-8-5-9-18(23)17-13-14-19-22(16-17)25-20-10-6-7-11-21(20)26-24(19)28/h5-14,16,25H,3-4,15H2,1-2H3,(H,26,28).
What are the key properties of N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 66980689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).