3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

C17H17N3O4S2 — CID 46369423

IUPAC3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCN1C(SCc2ccc([N+](=O)[O-])cc2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17N3O4S2/c1-2-11-19-15-5-3-4-6-16(15)26(23,24)18-17(19)25-12-13-7-9-14(10-8-13)20(21)22/h3-10H,2,11-12H2,1H3
InChIKeyXHIKDTQDBQLZHC-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.80
Rot. Bonds5

About 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46369423) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46369423
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCN1C(SCc2ccc([N+](=O)[O-])cc2)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17N3O4S2/c1-2-11-19-15-5-3-4-6-16(15)26(23,24)18-17(19)25-12-13-7-9-14(10-8-13)20(21)22/h3-10H,2,11-12H2,1H3
InChIKeyXHIKDTQDBQLZHC-UHFFFAOYSA-N
XLogP3.80
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46369448
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole 5,5-dioxide
CID 43839482
4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22589240
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 18591986
2-(4-fluorophenyl)-4-[(4-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369426
3-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2624221
2-[(4-nitrophenyl)methylsulfanyl]-1-phenyl-4H-imidazol-5-one
CID 135592274
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46369423) is 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCN1C(SCc2ccc([N+](=O)[O-])cc2)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is XHIKDTQDBQLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-2-11-19-15-5-3-4-6-16(15)26(23,24)18-17(19)25-12-13-7-9-14(10-8-13)20(21)22/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 391.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46369423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).