9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C28H25N5O4S — CID 56953479

IUPAC9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)Nc1ccc(C(=O)NCCc3ccncc3)cc1NC2=O
InChIInChI=1S/C28H25N5O4S/c1-38(36,37)33-23-5-3-2-4-21(23)19-6-8-22-25(16-19)31-24-9-7-20(17-26(24)32-28(22)35)27(34)30-15-12-18-10-13-29-14-11-18/h2-11,13-14,16-17,31,33H,12,15H2,1H3,(H,30,34)(H,32,35)
InChIKeySZSFQIMVHCKYRD-UHFFFAOYSA-N
MW527.61 g/mol
LogP4.40
Rot. Bonds7

About 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 56953479) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID56953479
Molecular FormulaC28H25N5O4S
Molecular Weight527.61 g/mol
Exact Mass527.16
IUPAC Name9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)Nc1ccc(C(=O)NCCc3ccncc3)cc1NC2=O
InChIInChI=1S/C28H25N5O4S/c1-38(36,37)33-23-5-3-2-4-21(23)19-6-8-22-25(16-19)31-24-9-7-20(17-26(24)32-28(22)35)27(34)30-15-12-18-10-13-29-14-11-18/h2-11,13-14,16-17,31,33H,12,15H2,1H3,(H,30,34)(H,32,35)
InChIKeySZSFQIMVHCKYRD-UHFFFAOYSA-N
XLogP4.40
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373584
N-[5-nitro-2-(6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl)phenyl]methanesulfonamide
CID 56952197
N-[9-[2-[methyl(methylsulfonyl)amino]phenyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]pyridine-3-carboxamide
CID 56952407
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
4-chloro-3-(4-phenylphenyl)-N-(2-pyridin-4-ylethyl)benzamide
CID 58791112
11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 118373599
6-oxo-9-(2-oxo-1H-pyridin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 45272086
N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3583370
N-(2-pyridin-4-ylethyl)-1H-indole-6-carboxamide
CID 63769836
4-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 70990816
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
CID 66980717

Frequently Asked Questions

What is the IUPAC name of 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 56953479) is 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)Nc1ccc(C(=O)NCCc3ccncc3)cc1NC2=O.
What is the InChIKey of 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is SZSFQIMVHCKYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-38(36,37)33-23-5-3-2-4-21(23)19-6-8-22-25(16-19)31-24-9-7-20(17-26(24)32-28(22)35)27(34)30-15-12-18-10-13-29-14-11-18/h2-11,13-14,16-17,31,33H,12,15H2,1H3,(H,30,34)(H,32,35).
What are the key properties of 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 56953479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).