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

C21H18N4O6S — CID 10479114

IUPACN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(NS(C)(=O)=O)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O6S/c1-31-20-10-13(4-8-19(20)25(27)28)12-3-6-15-17(9-12)22-18-11-14(24-32(2,29)30)5-7-16(18)23-21(15)26/h3-11,22,24H,1-2H3,(H,23,26)
InChIKeyTXHZDBIWXFAHBO-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.95
Rot. Bonds5

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

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide (PubChem CID 10479114) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
PubChem CID10479114
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2cc(NS(C)(=O)=O)ccc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O6S/c1-31-20-10-13(4-8-19(20)25(27)28)12-3-6-15-17(9-12)22-18-11-14(24-32(2,29)30)5-7-16(18)23-21(15)26/h3-11,22,24H,1-2H3,(H,23,26)
InChIKeyTXHZDBIWXFAHBO-UHFFFAOYSA-N
XLogP3.95
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.95
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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Related Compounds

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 154074088
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 69216381
(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 69438204
3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219714
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
CID 69218732
2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219496
9-(3-methoxy-4-nitrophenyl)-3-(2-oxopropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218447
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
CID 69216958
3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 69227995
3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide
CID 69226990
9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218861
2-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-methyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 69228132

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]methanesulfonamide?
The IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide (CID 10479114) is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide?
The canonical SMILES for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide is COc1cc(-c2ccc3c(c2)Nc2cc(NS(C)(=O)=O)ccc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide?
The InChIKey is TXHZDBIWXFAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-31-20-10-13(4-8-19(20)25(27)28)12-3-6-15-17(9-12)22-18-11-14(24-32(2,29)30)5-7-16(18)23-21(15)26/h3-11,22,24H,1-2H3,(H,23,26).
What are the key properties of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide?
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide has a molecular weight of 454.46 g/mol, XLogP of 3.95, 5 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]methanesulfonamide is sourced from PubChem (CID 10479114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).