N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide

C19H25FN4O2S — CID 91922967

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H25FN4O2S/c1-23(2)11-15-12-24(13-17-7-3-4-9-21-17)14-19(15)22-27(25,26)18-8-5-6-16(20)10-18/h3-10,15,19,22H,11-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyQITFXBHLSXXKAE-DNVCBOLYSA-N
MW392.50 g/mol
LogP1.56
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 91922967) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID91922967
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C19H25FN4O2S/c1-23(2)11-15-12-24(13-17-7-3-4-9-21-17)14-19(15)22-27(25,26)18-8-5-6-16(20)10-18/h3-10,15,19,22H,11-14H2,1-2H3/t15-,19-/m1/s1
InChIKeyQITFXBHLSXXKAE-DNVCBOLYSA-N
XLogP1.56
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide (CID 91922967) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide is CN(C)C[C@@H]1CN(Cc2ccccn2)C[C@H]1NS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is QITFXBHLSXXKAE-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-23(2)11-15-12-24(13-17-7-3-4-9-21-17)14-19(15)22-27(25,26)18-8-5-6-16(20)10-18/h3-10,15,19,22H,11-14H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 392.50 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 91922967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).