N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide

C18H25FN4O3S — CID 44560281

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25FN4O3S/c1-18(2,13-22(3)27(25,26)16-7-5-4-6-8-16)21-11-17(24)23-12-14(19)9-15(23)10-20/h4-8,14-15,21H,9,11-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyGNZRDOXHPJSICQ-GJZGRUSLSA-N
MW396.49 g/mol
LogP1.14
Rot. Bonds7

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide (PubChem CID 44560281) has the molecular formula C18H25FN4O3S and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide
PubChem CID44560281
Molecular FormulaC18H25FN4O3S
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H25FN4O3S/c1-18(2,13-22(3)27(25,26)16-7-5-4-6-8-16)21-11-17(24)23-12-14(19)9-15(23)10-20/h4-8,14-15,21H,9,11-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyGNZRDOXHPJSICQ-GJZGRUSLSA-N
XLogP1.14
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide (CID 44560281) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide is CN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide?
The InChIKey is GNZRDOXHPJSICQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25FN4O3S/c1-18(2,13-22(3)27(25,26)16-7-5-4-6-8-16)21-11-17(24)23-12-14(19)9-15(23)10-20/h4-8,14-15,21H,9,11-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44560281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).