N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide

C27H23N5O4S — CID 56952407

IUPACN-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide
SMILESCN(c1ccccc1-c1ccc2c(c1)Nc1cc(NC(=O)c3cccnc3)ccc1NC2=O)S(C)(=O)=O
InChIInChI=1S/C27H23N5O4S/c1-32(37(2,35)36)25-8-4-3-7-20(25)17-9-11-21-23(14-17)30-24-15-19(10-12-22(24)31-27(21)34)29-26(33)18-6-5-13-28-16-18/h3-16,30H,1-2H3,(H,29,33)(H,31,34)
InChIKeyQWXFNTNWOPFWAD-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.71
Rot. Bonds5

About N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide

N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide (PubChem CID 56952407) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide
PubChem CID56952407
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC NameN-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide
SMILESCN(c1ccccc1-c1ccc2c(c1)Nc1cc(NC(=O)c3cccnc3)ccc1NC2=O)S(C)(=O)=O
InChIInChI=1S/C27H23N5O4S/c1-32(37(2,35)36)25-8-4-3-7-20(25)17-9-11-21-23(14-17)30-24-15-19(10-12-22(24)31-27(21)34)29-26(33)18-6-5-13-28-16-18/h3-16,30H,1-2H3,(H,29,33)(H,31,34)
InChIKeyQWXFNTNWOPFWAD-UHFFFAOYSA-N
XLogP4.71
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
CID 66980717
N-ethyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 66980790
N-butyl-N-[2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 66980689
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-3-carboxamide
CID 17424246
N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778271
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
N-(2,3-dihydro-1H-indol-5-yl)pyridine-3-carboxamide
CID 63253121
N-(6-oxo-1H-pyridin-3-yl)pyridine-3-carboxamide
CID 110724902
N-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]pyridine-3-carboxamide
CID 110732494
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 69218894
N-(4-oxo-2-phenylchromen-6-yl)pyridine-3-carboxamide
CID 18568664
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)pyridine-3-carboxamide
CID 108765324

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide (CID 56952407) is N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide is CN(c1ccccc1-c1ccc2c(c1)Nc1cc(NC(=O)c3cccnc3)ccc1NC2=O)S(C)(=O)=O.
What is the InChIKey of N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide?
The InChIKey is QWXFNTNWOPFWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-32(37(2,35)36)25-8-4-3-7-20(25)17-9-11-21-23(14-17)30-24-15-19(10-12-22(24)31-27(21)34)29-26(33)18-6-5-13-28-16-18/h3-16,30H,1-2H3,(H,29,33)(H,31,34).
What are the key properties of N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide?
N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 56952407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).