3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline

C12H14BrN3O2S — CID 82834117

IUPAC3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCCn2ccnc2)c(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c13-11-8-10(14)2-3-12(11)19(17,18)7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7,14H2
InChIKeyRQHFBEHKQPUYTI-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.09
Rot. Bonds5

About 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline

3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline (PubChem CID 82834117) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
PubChem CID82834117
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCCn2ccnc2)c(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c13-11-8-10(14)2-3-12(11)19(17,18)7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7,14H2
InChIKeyRQHFBEHKQPUYTI-UHFFFAOYSA-N
XLogP2.09
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 61493025
3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81183113
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287
2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
CID 61069449
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide
CID 82914402
4-amino-N-(2-imidazol-1-ylethyl)-2-methoxybenzenesulfonamide
CID 61325918
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline (CID 82834117) is 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CCCn2ccnc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline?
The InChIKey is RQHFBEHKQPUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c13-11-8-10(14)2-3-12(11)19(17,18)7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7,14H2.
What are the key properties of 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline?
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline has a molecular weight of 344.23 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline is sourced from PubChem (CID 82834117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).