N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

C13H8ClN3O4S — CID 2883254

IUPACN-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Cl)c1
InChIInChI=1S/C13H8ClN3O4S/c14-8-2-1-3-9(6-8)15-13-11-5-4-10(17(18)19)7-12(11)22(20,21)16-13/h1-7H,(H,15,16)
InChIKeyNVHGWODQAURQLD-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.81
Rot. Bonds2

About N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine

N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 2883254) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID2883254
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC NameN-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Cl)c1
InChIInChI=1S/C13H8ClN3O4S/c14-8-2-1-3-9(6-8)15-13-11-5-4-10(17(18)19)7-12(11)22(20,21)16-13/h1-7H,(H,15,16)
InChIKeyNVHGWODQAURQLD-UHFFFAOYSA-N
XLogP2.81
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
CID 90643930
N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 90643931
6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
CID 90643932
N-(3-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
N-(3-bromophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 72548265
N-(2-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 4690153
4-Chloro-N-((3-nitro-phenylamino)-phenyl-methylene)-benzenesulfonamide
CID 6243773
4-Chloro-N-((4-nitro-phenylamino)-phenyl-methylene)-benzenesulfonamide
CID 6376283
N-(3,5-dichlorophenyl)-1,2-benzothiazol-3-amine 1,1-dioxide
CID 733977
N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 164615542
3-Nitro-N-(phenyl-phenylamino-methylene)-benzenesulfonamide
CID 5866614

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 2883254) is N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is NVHGWODQAURQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/c14-8-2-1-3-9(6-8)15-13-11-5-4-10(17(18)19)7-12(11)22(20,21)16-13/h1-7H,(H,15,16).
What are the key properties of N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 337.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2883254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).