N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide

C17H14N2O5S — CID 143496898

IUPACN-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C17H14N2O5S/c1-24-10-15-14-9-11(7-8-13(14)16(20)18-17(15)21)19-25(22,23)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,18,20,21)/b15-10-
InChIKeyOHAARTCLCPZZHX-GDNBJRDFSA-N
MW358.38 g/mol
LogP1.74
Rot. Bonds4

About N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide

N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide (PubChem CID 143496898) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide
PubChem CID143496898
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC NameN-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide
SMILESCO/C=C1\C(=O)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIInChI=1S/C17H14N2O5S/c1-24-10-15-14-9-11(7-8-13(14)16(20)18-17(15)21)19-25(22,23)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,18,20,21)/b15-10-
InChIKeyOHAARTCLCPZZHX-GDNBJRDFSA-N
XLogP1.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxoisoindol-5-yl)-4-methoxybenzenesulfonamide
CID 1244571
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]acetamide
CID 68690731
(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062795
4-chloro-N-(1,3-dioxoisoindol-5-yl)benzenesulfonamide
CID 973584
(4Z)-4-(methoxymethylidene)-6-phenylmethoxyisoquinoline-1,3-dione
CID 93211212
N-[4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]furan-2-carboxamide
CID 91023154
(4Z)-4-(methoxymethylidene)-6-propan-2-ylisoquinoline-1,3-dione
CID 82062808
(4Z)-4-(methoxymethylidene)-6-(3-phenylpropoxy)isoquinoline-1,3-dione
CID 82062802
(4Z)-6-butoxy-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062800
4-methoxy-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 16826883
N-(3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepin-7-yl)benzenesulfonamide
CID 71602375
3-methoxy-N-[7-[(3-methoxyphenyl)sulfonylamino]-9-oxofluoren-2-yl]benzenesulfonamide
CID 10437549

Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide (CID 143496898) is N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide is CO/C=C1\C(=O)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc21.
What is the InChIKey of N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide?
The InChIKey is OHAARTCLCPZZHX-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-24-10-15-14-9-11(7-8-13(14)16(20)18-17(15)21)19-25(22,23)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,18,20,21)/b15-10-.
What are the key properties of N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide?
N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide has a molecular weight of 358.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-(methoxymethylidene)-1,3-dioxoisoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 143496898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).