N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide

C15H16BrN3O3S2 — CID 175101672

IUPACN-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Br)cnc1[N+]1([O-])CCSCC1)c1ccccc1
InChIInChI=1S/C15H16BrN3O3S2/c16-12-10-14(18-24(21,22)13-4-2-1-3-5-13)15(17-11-12)19(20)6-8-23-9-7-19/h1-5,10-11,18H,6-9H2
InChIKeyTYWQHNRIPPIWDW-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.20
Rot. Bonds4

About N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide

N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 175101672) has the molecular formula C15H16BrN3O3S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID175101672
Molecular FormulaC15H16BrN3O3S2
Molecular Weight430.35 g/mol
Exact Mass428.98
IUPAC NameN-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Br)cnc1[N+]1([O-])CCSCC1)c1ccccc1
InChIInChI=1S/C15H16BrN3O3S2/c16-12-10-14(18-24(21,22)13-4-2-1-3-5-13)15(17-11-12)19(20)6-8-23-9-7-19/h1-5,10-11,18H,6-9H2
InChIKeyTYWQHNRIPPIWDW-UHFFFAOYSA-N
XLogP3.20
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-2-(methylamino)-3-pyridinyl]benzenesulfonamide
CID 66800730
N-(5-bromo-2-methoxy-3-pyridinyl)benzenesulfonamide
CID 59859943
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
N-(5-bromo-2-chlorophenyl)benzenesulfonamide
CID 62909796
N-(5-bromo-2-methoxy-3-pyridinyl)-4-fluorobenzenesulfonamide
CID 90030487
4-bromo-N-(2-phenylphenyl)benzenesulfonamide
CID 19684169
N-(5-bromo-2-methylphenyl)-4-phenylbenzenesulfonamide
CID 4677884
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 5259114
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]oxyboronic acid
CID 142785949
4-bromo-N-(5-bromo-2-pyridinyl)benzenesulfonamide
CID 3811085
N-(5-bromo-3-methyl-2-pyridinyl)-4-methylbenzenesulfonamide
CID 3707441

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide (CID 175101672) is N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(Br)cnc1[N+]1([O-])CCSCC1)c1ccccc1.
What is the InChIKey of N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is TYWQHNRIPPIWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S2/c16-12-10-14(18-24(21,22)13-4-2-1-3-5-13)15(17-11-12)19(20)6-8-23-9-7-19/h1-5,10-11,18H,6-9H2.
What are the key properties of N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide?
N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 430.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(4-oxidothiomorpholin-4-ium-4-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 175101672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).