3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide

C12H17BrN2O2S2 — CID 114378838

IUPAC3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N(C)C1CCSC1
InChIInChI=1S/C12H17BrN2O2S2/c1-8-11(14)5-9(13)6-12(8)19(16,17)15(2)10-3-4-18-7-10/h5-6,10H,3-4,7,14H2,1-2H3
InChIKeyNHYVRVAPNZTLST-UHFFFAOYSA-N
MW365.32 g/mol
LogP2.47
Rot. Bonds3

About 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide

3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 114378838) has the molecular formula C12H17BrN2O2S2 and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID114378838
Molecular FormulaC12H17BrN2O2S2
Molecular Weight365.32 g/mol
Exact Mass363.99
IUPAC Name3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)N(C)C1CCSC1
InChIInChI=1S/C12H17BrN2O2S2/c1-8-11(14)5-9(13)6-12(8)19(16,17)15(2)10-3-4-18-7-10/h5-6,10H,3-4,7,14H2,1-2H3
InChIKeyNHYVRVAPNZTLST-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 43296364
3-amino-5-bromo-N-(2-hydroxycyclohexyl)-N,2-dimethylbenzenesulfonamide
CID 102631263
3-amino-5-bromo-N-cyclopropyl-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114379068
3-amino-N,1-dimethyl-N-(thiolan-3-yl)pyrazole-4-sulfonamide
CID 60808304
3-amino-5-chloro-N-cyclobutyl-N,2-dimethylbenzenesulfonamide
CID 114380287
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
4-(aminomethyl)-2-fluoro-N-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 79187466
3-amino-N-methyl-N-(thiolan-3-yl)pyridine-2-sulfonamide
CID 103304503
6-amino-5-chloro-N-methyl-N-(thiolan-3-yl)pyridine-3-sulfonamide
CID 64608912
2-amino-5-bromo-N-cyclohexyl-N-methylbenzenesulfonamide
CID 54888604
N-methyl-4-(methylamino)-N-(thiolan-3-yl)benzenesulfonamide
CID 43296997
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide (CID 114378838) is 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)N(C)C1CCSC1.
What is the InChIKey of 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is NHYVRVAPNZTLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S2/c1-8-11(14)5-9(13)6-12(8)19(16,17)15(2)10-3-4-18-7-10/h5-6,10H,3-4,7,14H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide?
3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 365.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N,2-dimethyl-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 114378838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).