N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide

C23H22N4O6S — CID 154074088

IUPACN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc2c(c1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIInChI=1S/C23H22N4O6S/c1-3-10-34(31,32)26-16-6-8-18-20(13-16)24-19-11-14(4-7-17(19)23(28)25-18)15-5-9-21(27(29)30)22(12-15)33-2/h4-9,11-13,24,26H,3,10H2,1-2H3,(H,25,28)
InChIKeyRYLKAKFOIAREAW-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.73
Rot. Bonds7

About N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide (PubChem CID 154074088) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
PubChem CID154074088
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc2c(c1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2
InChIInChI=1S/C23H22N4O6S/c1-3-10-34(31,32)26-16-6-8-18-20(13-16)24-19-11-14(4-7-17(19)23(28)25-18)15-5-9-21(27(29)30)22(12-15)33-2/h4-9,11-13,24,26H,3,10H2,1-2H3,(H,25,28)
InChIKeyRYLKAKFOIAREAW-UHFFFAOYSA-N
XLogP4.73
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide (CID 154074088) is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc2c(c1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2.
What is the InChIKey of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide?
The InChIKey is RYLKAKFOIAREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-3-10-34(31,32)26-16-6-8-18-20(13-16)24-19-11-14(4-7-17(19)23(28)25-18)15-5-9-21(27(29)30)22(12-15)33-2/h4-9,11-13,24,26H,3,10H2,1-2H3,(H,25,28).
What are the key properties of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide?
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide has a molecular weight of 482.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 154074088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).