2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide

C14H17Cl2N3O2S — CID 25196460

IUPAC2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)[C@H]1C[C@@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)CN1C#N
InChIInChI=1S/C14H17Cl2N3O2S/c1-9(2)13-6-11(7-19(13)8-17)18-22(20,21)14-5-10(15)3-4-12(14)16/h3-5,9,11,13,18H,6-7H2,1-2H3/t11-,13-/m1/s1
InChIKeyFBIRFYUNJNVPQV-DGCLKSJQSA-N
MW362.28 g/mol
LogP2.85
Rot. Bonds4

About 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide

2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25196460) has the molecular formula C14H17Cl2N3O2S and a molecular weight of 362.28 g/mol. Its IUPAC name is 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
PubChem CID25196460
Molecular FormulaC14H17Cl2N3O2S
Molecular Weight362.28 g/mol
Exact Mass361.04
IUPAC Name2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
SMILESCC(C)[C@H]1C[C@@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)CN1C#N
InChIInChI=1S/C14H17Cl2N3O2S/c1-9(2)13-6-11(7-19(13)8-17)18-22(20,21)14-5-10(15)3-4-12(14)16/h3-5,9,11,13,18H,6-7H2,1-2H3/t11-,13-/m1/s1
InChIKeyFBIRFYUNJNVPQV-DGCLKSJQSA-N
XLogP2.85
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 52.85
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

2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687
2,5-dichloro-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111068
N-but-3-yn-2-yl-2,5-dichlorobenzenesulfonamide
CID 114419120
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817
2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 80703952
5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide
CID 76641278
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361
2-chloro-5-cyano-N-(1-ethylpiperidin-3-yl)benzenesulfonamide
CID 80697990
2-chloro-N-(1-cyanopyrrolidin-3-yl)-5-(phosphanylamino)benzenesulfonamide
CID 143880251
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
N-[1-(2-adamantyl)ethyl]-2,5-dichlorobenzenesulfonamide
CID 25038871

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide (CID 25196460) is 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide is CC(C)[C@H]1C[C@@H](NS(=O)(=O)c2cc(Cl)ccc2Cl)CN1C#N.
What is the InChIKey of 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is FBIRFYUNJNVPQV-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2S/c1-9(2)13-6-11(7-19(13)8-17)18-22(20,21)14-5-10(15)3-4-12(14)16/h3-5,9,11,13,18H,6-7H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide?
2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 362.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(3R,5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25196460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).