N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide

C16H15N3O5S2 — CID 100542346

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc21
InChIInChI=1S/C16H15N3O5S2/c1-3-18-13-7-5-11(8-14(13)25-16(18)20)17-26(23,24)15-9-12(19(21)22)6-4-10(15)2/h4-9,17H,3H2,1-2H3
InChIKeyDQESTEQUAMXQGQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.10
Rot. Bonds5

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 100542346) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID100542346
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc21
InChIInChI=1S/C16H15N3O5S2/c1-3-18-13-7-5-11(8-14(13)25-16(18)20)17-26(23,24)15-9-12(19(21)22)6-4-10(15)2/h4-9,17H,3H2,1-2H3
InChIKeyDQESTEQUAMXQGQ-UHFFFAOYSA-N
XLogP3.10
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.10
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

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2,4,6-trimethylbenzenesulfonamide
CID 50800094
2-methyl-5-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzenesulfonamide
CID 2939868
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
N-(2-chloro-5-nitrophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725623
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726721
(2R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100546608
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
CID 50744070

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide (CID 100542346) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide is CCn1c(=O)sc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is DQESTEQUAMXQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-3-18-13-7-5-11(8-14(13)25-16(18)20)17-26(23,24)15-9-12(19(21)22)6-4-10(15)2/h4-9,17H,3H2,1-2H3.
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 393.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 100542346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).