1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide

C12H13BrClN3O2S — CID 176973902

IUPAC1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C12H13BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,11,16H,3-4,6-7H2
InChIKeyIMUATILVXVPUGJ-UHFFFAOYSA-N
MW378.68 g/mol
LogP2.08
Rot. Bonds4

About 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide

1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide (PubChem CID 176973902) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide
PubChem CID176973902
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C12H13BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,11,16H,3-4,6-7H2
InChIKeyIMUATILVXVPUGJ-UHFFFAOYSA-N
XLogP2.08
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-chlorophenyl)methanesulfonamide
CID 71683198
2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide
CID 143880251
1-(2-bromo-4-chlorophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 86783821
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
N'-[(2-bromo-4-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 107987676
1-(2-bromo-4-chlorophenyl)-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)methanesulfonamide
CID 119036389
(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514160
N-(1-cyanopyrrolidin-3-yl)-5-phenyl-2,3-dihydroindole-1-sulfonamide
CID 129187393
5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide
CID 91307208
1-(2-bromo-4-chlorophenyl)-N-methylpiperidin-4-amine
CID 81280758
N-(1-cyanopyrrolidin-3-yl)quinoline-8-sulfonamide
CID 91421233
4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 75396063

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide (CID 176973902) is 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide is N#CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide?
The InChIKey is IMUATILVXVPUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,11,16H,3-4,6-7H2.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide?
1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide has a molecular weight of 378.68 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-N-(1-cyanopyrrolidin-3-yl)methanesulfonamide is sourced from PubChem (CID 176973902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).