N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide

C18H19ClN4O2S — CID 154582684

IUPACN-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN(C1CCN(c2ncc(C#N)cc2Cl)C1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c1-22(26(24,25)13-14-5-3-2-4-6-14)16-7-8-23(12-16)18-17(19)9-15(10-20)11-21-18/h2-6,9,11,16H,7-8,12-13H2,1H3
InChIKeyPGTQHJOUQDHFKP-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.65
Rot. Bonds5

About N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide

N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide (PubChem CID 154582684) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
PubChem CID154582684
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC NameN-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCN(C1CCN(c2ncc(C#N)cc2Cl)C1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c1-22(26(24,25)13-14-5-3-2-4-6-14)16-7-8-23(12-16)18-17(19)9-15(10-20)11-21-18/h2-6,9,11,16H,7-8,12-13H2,1H3
InChIKeyPGTQHJOUQDHFKP-UHFFFAOYSA-N
XLogP2.65
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide (CID 154582684) is N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide is CN(C1CCN(c2ncc(C#N)cc2Cl)C1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
The InChIKey is PGTQHJOUQDHFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-22(26(24,25)13-14-5-3-2-4-6-14)16-7-8-23(12-16)18-17(19)9-15(10-20)11-21-18/h2-6,9,11,16H,7-8,12-13H2,1H3.
What are the key properties of N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide?
N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 390.90 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-5-cyano-2-pyridinyl)pyrrolidin-3-yl]-N-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 154582684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).