N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide

C12H13Cl2N3O2S — CID 44526217

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide
SMILESN#CN1CC[C@@H](NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H13Cl2N3O2S/c13-11-2-1-9(5-12(11)14)7-20(18,19)16-10-3-4-17(6-10)8-15/h1-2,5,10,16H,3-4,6-7H2/t10-/m1/s1
InChIKeyKHBVYTYIEPVFNV-SNVBAGLBSA-N
MW334.23 g/mol
LogP1.97
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide (PubChem CID 44526217) has the molecular formula C12H13Cl2N3O2S and a molecular weight of 334.23 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide
PubChem CID44526217
Molecular FormulaC12H13Cl2N3O2S
Molecular Weight334.23 g/mol
Exact Mass333.01
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide
SMILESN#CN1CC[C@@H](NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H13Cl2N3O2S/c13-11-2-1-9(5-12(11)14)7-20(18,19)16-10-3-4-17(6-10)8-15/h1-2,5,10,16H,3-4,6-7H2/t10-/m1/s1
InChIKeyKHBVYTYIEPVFNV-SNVBAGLBSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide (CID 44526217) is N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide is N#CN1CC[C@@H](NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide?
The InChIKey is KHBVYTYIEPVFNV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S/c13-11-2-1-9(5-12(11)14)7-20(18,19)16-10-3-4-17(6-10)8-15/h1-2,5,10,16H,3-4,6-7H2/t10-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide has a molecular weight of 334.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-1-(3,4-dichlorophenyl)methanesulfonamide is sourced from PubChem (CID 44526217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).