3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide

C13H13BrClN3O2S — CID 114954404

IUPAC3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
SMILESCc1ccncc1CNS(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C13H13BrClN3O2S/c1-8-2-3-17-6-9(8)7-18-21(19,20)12-5-10(15)4-11(16)13(12)14/h2-6,18H,7,16H2,1H3
InChIKeyXDQHMKNHVUQZBH-UHFFFAOYSA-N
MW390.69 g/mol
LogP2.87
Rot. Bonds4

About 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide

3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide (PubChem CID 114954404) has the molecular formula C13H13BrClN3O2S and a molecular weight of 390.69 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
PubChem CID114954404
Molecular FormulaC13H13BrClN3O2S
Molecular Weight390.69 g/mol
Exact Mass388.96
IUPAC Name3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
SMILESCc1ccncc1CNS(=O)(=O)c1cc(Cl)cc(N)c1Br
InChIInChI=1S/C13H13BrClN3O2S/c1-8-2-3-17-6-9(8)7-18-21(19,20)12-5-10(15)4-11(16)13(12)14/h2-6,18H,7,16H2,1H3
InChIKeyXDQHMKNHVUQZBH-UHFFFAOYSA-N
XLogP2.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954439
4-amino-2-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954417
3-amino-2-methyl-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954460
4-amino-2,6-dichloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954441
3-amino-2-bromo-5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 62956542
5-amino-2-chloro-4-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698332
3-amino-2-bromo-5-chloro-N-(4-chloro-3-pyridinyl)benzenesulfonamide
CID 83166228
3-amino-2-bromo-5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 62957769
4-amino-2-methoxy-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114954391
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
3-amino-2-bromo-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369284
3-amino-2-bromo-5-chloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 62955823

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide (CID 114954404) is 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide is Cc1ccncc1CNS(=O)(=O)c1cc(Cl)cc(N)c1Br.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is XDQHMKNHVUQZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O2S/c1-8-2-3-17-6-9(8)7-18-21(19,20)12-5-10(15)4-11(16)13(12)14/h2-6,18H,7,16H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 390.69 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 114954404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).