4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline

C10H13BrN2O4S2 — CID 65206857

IUPAC4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESNc1ccc(Br)c(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C10H13BrN2O4S2/c11-9-2-1-8(12)7-10(9)19(16,17)13-3-5-18(14,15)6-4-13/h1-2,7H,3-6,12H2
InChIKeyAZIBXWXFJUEEQH-UHFFFAOYSA-N
MW369.26 g/mol
LogP0.45
Rot. Bonds2

About 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline

4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline (PubChem CID 65206857) has the molecular formula C10H13BrN2O4S2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
PubChem CID65206857
Molecular FormulaC10H13BrN2O4S2
Molecular Weight369.26 g/mol
Exact Mass367.95
IUPAC Name4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline
SMILESNc1ccc(Br)c(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C10H13BrN2O4S2/c11-9-2-1-8(12)7-10(9)19(16,17)13-3-5-18(14,15)6-4-13/h1-2,7H,3-6,12H2
InChIKeyAZIBXWXFJUEEQH-UHFFFAOYSA-N
XLogP0.45
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166020
4-(5-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 65202086
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653
[1-(5-amino-2-bromophenyl)sulfonylazetidin-3-yl]methanol
CID 107213096
4-(4-bromo-2-fluorophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 116528119
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
[1-(5-amino-2-bromophenyl)sulfonylpiperidin-3-yl]methanol
CID 65207002
4-(4-bromophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 22503089
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 65206811
4-(5-bromo-2-nitrophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 61015611
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The IUPAC name of 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline (CID 65206857) is 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The canonical SMILES for 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline is Nc1ccc(Br)c(S(=O)(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
The InChIKey is AZIBXWXFJUEEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S2/c11-9-2-1-8(12)7-10(9)19(16,17)13-3-5-18(14,15)6-4-13/h1-2,7H,3-6,12H2.
What are the key properties of 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline?
4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline has a molecular weight of 369.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 65206857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).