1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide

C11H14BrN3O3S — CID 77036015

IUPAC1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H14BrN3O3S/c12-8-4-1-2-6-10(8)19(17,18)15-7-3-5-9(15)11(13)14-16/h1-2,4,6,9,16H,3,5,7H2,(H2,13,14)
InChIKeyYQJZXKXMZCQGRF-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.35
Rot. Bonds3

About 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide

1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036015) has the molecular formula C11H14BrN3O3S and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036015
Molecular FormulaC11H14BrN3O3S
Molecular Weight348.22 g/mol
Exact Mass346.99
IUPAC Name1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H14BrN3O3S/c12-8-4-1-2-6-10(8)19(17,18)15-7-3-5-9(15)11(13)14-16/h1-2,4,6,9,16H,3,5,7H2,(H2,13,14)
InChIKeyYQJZXKXMZCQGRF-UHFFFAOYSA-N
XLogP1.35
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 81318632
1-(2-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 47104020
1-(2-bromophenyl)sulfonylpiperidin-2-amine
CID 43123733
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
N'-hydroxy-1-thiophen-2-ylsulfonylpiperidine-2-carboximidamide
CID 77041831
2-(2-bromophenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959724

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036015) is 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is YQJZXKXMZCQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3S/c12-8-4-1-2-6-10(8)19(17,18)15-7-3-5-9(15)11(13)14-16/h1-2,4,6,9,16H,3,5,7H2,(H2,13,14).
What are the key properties of 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 348.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).