N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide

C12H8N4O4S2 — CID 7031980

IUPACN-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nsnc23)cc1
InChIInChI=1S/C12H8N4O4S2/c17-16(18)8-4-6-9(7-5-8)22(19,20)15-11-3-1-2-10-12(11)14-21-13-10/h1-7,15H
InChIKeyCIEDBNGGMPQUPW-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.40
Rot. Bonds4

About N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide

N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide (PubChem CID 7031980) has the molecular formula C12H8N4O4S2 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide
PubChem CID7031980
Molecular FormulaC12H8N4O4S2
Molecular Weight336.35 g/mol
Exact Mass336.00
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nsnc23)cc1
InChIInChI=1S/C12H8N4O4S2/c17-16(18)8-4-6-9(7-5-8)22(19,20)15-11-3-1-2-10-12(11)14-21-13-10/h1-7,15H
InChIKeyCIEDBNGGMPQUPW-UHFFFAOYSA-N
XLogP2.40
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

2-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 68782623
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
N-[3-[(4-nitrophenyl)sulfonylamino]-2-pyridinyl]acetamide
CID 75524313
N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
N-(2,1,3-benzothiadiazol-4-yl)-3-[(4-ethylphenyl)sulfonylamino]benzamide
CID 50837971
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43010676
N-(2,1,3-benzoxadiazol-4-yl)-2-bromo-4-nitrobenzenesulfonamide
CID 122142590
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
5-nitro-N-quinolin-8-ylpyridine-3-sulfonamide
CID 166208269
4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide
CID 122211920
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718509

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide (CID 7031980) is N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nsnc23)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide?
The InChIKey is CIEDBNGGMPQUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S2/c17-16(18)8-4-6-9(7-5-8)22(19,20)15-11-3-1-2-10-12(11)14-21-13-10/h1-7,15H.
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide?
N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide has a molecular weight of 336.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 7031980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).