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

C18H28FN3O3S — CID 91923056

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H28FN3O3S/c1-21(2)11-14-12-22(16-6-8-25-9-7-16)13-18(14)20-26(23,24)17-5-3-4-15(19)10-17/h3-5,10,14,16,18,20H,6-9,11-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyVYVRTACMIIIDHE-RDTXWAMCSA-N
MW385.51 g/mol
LogP1.14
Rot. Bonds6

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 91923056) has the molecular formula C18H28FN3O3S and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID91923056
Molecular FormulaC18H28FN3O3S
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H28FN3O3S/c1-21(2)11-14-12-22(16-6-8-25-9-7-16)13-18(14)20-26(23,24)17-5-3-4-15(19)10-17/h3-5,10,14,16,18,20H,6-9,11-13H2,1-2H3/t14-,18-/m1/s1
InChIKeyVYVRTACMIIIDHE-RDTXWAMCSA-N
XLogP1.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
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-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide (CID 91923056) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is VYVRTACMIIIDHE-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H28FN3O3S/c1-21(2)11-14-12-22(16-6-8-25-9-7-16)13-18(14)20-26(23,24)17-5-3-4-15(19)10-17/h3-5,10,14,16,18,20H,6-9,11-13H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 385.51 g/mol, XLogP of 1.14, 6 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-(oxan-4-yl)pyrrolidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 91923056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).