N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide

C13H16BrN3O2S2 — CID 106075951

IUPACN-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)Nc2ccncc2Br)cs1
InChIInChI=1S/C13H16BrN3O2S2/c1-2-4-15-7-10-6-11(9-20-10)21(18,19)17-13-3-5-16-8-12(13)14/h3,5-6,8-9,15H,2,4,7H2,1H3,(H,16,17)
InChIKeyGSXIKRBGIZMRDY-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.21
Rot. Bonds7

About N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide

N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106075951) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
PubChem CID106075951
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC NameN-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)Nc2ccncc2Br)cs1
InChIInChI=1S/C13H16BrN3O2S2/c1-2-4-15-7-10-6-11(9-20-10)21(18,19)17-13-3-5-16-8-12(13)14/h3,5-6,8-9,15H,2,4,7H2,1H3,(H,16,17)
InChIKeyGSXIKRBGIZMRDY-UHFFFAOYSA-N
XLogP3.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-pyridinyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106075947
N-(3-bromo-4-pyridinyl)-4-(ethylaminomethyl)thiophene-2-sulfonamide
CID 106076005
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106089734
N-(3-bromo-4-pyridinyl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106076061
3-(aminomethyl)-N-(3-bromo-4-pyridinyl)-4-ethylbenzenesulfonamide
CID 106075981
5-(aminomethyl)-N-(2-bromophenyl)thiophene-3-sulfonamide
CID 106061159
N-(3-ethylpentan-2-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106063271
N-(2-bromophenyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106061246
5-(ethylaminomethyl)-N-(2-iodophenyl)thiophene-3-sulfonamide
CID 106030281
5-(propylaminomethyl)-N-(thian-2-ylmethyl)thiophene-3-sulfonamide
CID 106072161
N-(2-bicyclo[2.2.1]heptanyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106067708
N-(4-bromo-2-chlorophenyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106030519

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide (CID 106075951) is N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide is CCCNCc1cc(S(=O)(=O)Nc2ccncc2Br)cs1.
What is the InChIKey of N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is GSXIKRBGIZMRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-2-4-15-7-10-6-11(9-20-10)21(18,19)17-13-3-5-16-8-12(13)14/h3,5-6,8-9,15H,2,4,7H2,1H3,(H,16,17).
What are the key properties of N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 390.33 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-pyridinyl)-5-(propylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106075951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).