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

C22H21N3O3S — CID 66980790

IUPACN-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
SMILESCCN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIInChI=1S/C22H21N3O3S/c1-3-25(29(2,27)28)21-11-7-4-8-16(21)15-12-13-17-20(14-15)23-18-9-5-6-10-19(18)24-22(17)26/h4-14,23H,3H2,1-2H3,(H,24,26)
InChIKeyDBQXHPACQYZAMY-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.45
Rot. Bonds4

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

N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide (PubChem CID 66980790) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
PubChem CID66980790
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
SMILESCCN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O
InChIInChI=1S/C22H21N3O3S/c1-3-25(29(2,27)28)21-11-7-4-8-16(21)15-12-13-17-20(14-15)23-18-9-5-6-10-19(18)24-22(17)26/h4-14,23H,3H2,1-2H3,(H,24,26)
InChIKeyDBQXHPACQYZAMY-UHFFFAOYSA-N
XLogP4.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide (CID 66980790) is N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide is CCN(c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
The InChIKey is DBQXHPACQYZAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-25(29(2,27)28)21-11-7-4-8-16(21)15-12-13-17-20(14-15)23-18-9-5-6-10-19(18)24-22(17)26/h4-14,23H,3H2,1-2H3,(H,24,26).
What are the key properties of N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide?
N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 66980790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).