N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide

C13H12BrN3O3S — CID 90576749

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NCC#CCOc1cccc(Br)c1)c1cnc[nH]1
InChIInChI=1S/C13H12BrN3O3S/c14-11-4-3-5-12(8-11)20-7-2-1-6-17-21(18,19)13-9-15-10-16-13/h3-5,8-10,17H,6-7H2,(H,15,16)
InChIKeyWZJZYUMJQSINJE-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.53
Rot. Bonds5

About N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide

N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide (PubChem CID 90576749) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide
PubChem CID90576749
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NCC#CCOc1cccc(Br)c1)c1cnc[nH]1
InChIInChI=1S/C13H12BrN3O3S/c14-11-4-3-5-12(8-11)20-7-2-1-6-17-21(18,19)13-9-15-10-16-13/h3-5,8-10,17H,6-7H2,(H,15,16)
InChIKeyWZJZYUMJQSINJE-UHFFFAOYSA-N
XLogP1.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
CID 90576707
N-[4-(3-bromophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90576755
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
N-[4-(3-bromophenoxy)but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90576515
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]-3-phenylpropanamide
CID 90576532
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide (CID 90576749) is N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide is O=S(=O)(NCC#CCOc1cccc(Br)c1)c1cnc[nH]1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide?
The InChIKey is WZJZYUMJQSINJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-11-4-3-5-12(8-11)20-7-2-1-6-17-21(18,19)13-9-15-10-16-13/h3-5,8-10,17H,6-7H2,(H,15,16).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide has a molecular weight of 370.23 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 90576749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).