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

C17H17N3O4S — CID 90643931

IUPACN-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCC(C)(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C17H17N3O4S/c1-17(2,3)11-5-4-6-12(9-11)18-16-14-8-7-13(20(21)22)10-15(14)25(23,24)19-16/h4-10H,1-3H3,(H,18,19)
InChIKeyDJLVDFIUAVHYNO-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.45
Rot. Bonds2

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

N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 90643931) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID90643931
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCC(C)(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C17H17N3O4S/c1-17(2,3)11-5-4-6-12(9-11)18-16-14-8-7-13(20(21)22)10-15(14)25(23,24)19-16/h4-10H,1-3H3,(H,18,19)
InChIKeyDJLVDFIUAVHYNO-UHFFFAOYSA-N
XLogP3.45
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.45
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

N-(naphthalen-1-yl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 71296422
6-nitro-1,1-dioxo-N-(3-propan-2-ylphenyl)-1,2-benzothiazol-3-amine
CID 90643930
6-nitro-1,1-dioxo-N-(3-phenylphenyl)-1,2-benzothiazol-3-amine
CID 90643932
N-(3-methylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 610243
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
N-(3-chlorophenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 2883254
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
N-(3,5-dinitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 164615542
3-Nitro-N-(phenyl-phenylamino-methylene)-benzenesulfonamide
CID 5866614
3-[(4,5-Dimethyl-2-nitrophenyl)amino]-6-nitro-1lambda,2-benzothiazole-1,1-dione
CID 3118849
N-Methyl-6-nitro-N-phenyl-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 569720

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 90643931) is N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is CC(C)(C)c1cccc(NC2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is DJLVDFIUAVHYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-17(2,3)11-5-4-6-12(9-11)18-16-14-8-7-13(20(21)22)10-15(14)25(23,24)19-16/h4-10H,1-3H3,(H,18,19).
What are the key properties of N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 359.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 90643931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).