4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide

C10H11BrN2O6S2 — CID 61015611

IUPAC4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H11BrN2O6S2/c11-8-1-2-9(13(14)15)10(7-8)21(18,19)12-3-5-20(16,17)6-4-12/h1-2,7H,3-6H2
InChIKeyDCKQVAUPWOBAJA-UHFFFAOYSA-N
MW399.24 g/mol
LogP0.78
Rot. Bonds3

About 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide

4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide (PubChem CID 61015611) has the molecular formula C10H11BrN2O6S2 and a molecular weight of 399.24 g/mol. Its IUPAC name is 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
PubChem CID61015611
Molecular FormulaC10H11BrN2O6S2
Molecular Weight399.24 g/mol
Exact Mass397.92
IUPAC Name4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H11BrN2O6S2/c11-8-1-2-9(13(14)15)10(7-8)21(18,19)12-3-5-20(16,17)6-4-12/h1-2,7H,3-6H2
InChIKeyDCKQVAUPWOBAJA-UHFFFAOYSA-N
XLogP0.78
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 50.78
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-(4-bromo-2-fluorophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 116528119
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-3-nitrothiophen-2-amine
CID 80747585
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
CID 65206857
1-(5-chloro-2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119961906
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531
[5-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-pyridinyl]hydrazine
CID 61300085
1-(4-bromo-2-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982172
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide (CID 61015611) is 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is DCKQVAUPWOBAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O6S2/c11-8-1-2-9(13(14)15)10(7-8)21(18,19)12-3-5-20(16,17)6-4-12/h1-2,7H,3-6H2.
What are the key properties of 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide?
4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 399.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 61015611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).