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

C19H30FN3O3S — CID 110197905

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C19H30FN3O3S/c1-22(2)11-16-12-23(18-6-8-26-9-7-18)13-19(16)21-27(24,25)14-15-4-3-5-17(20)10-15/h3-5,10,16,18-19,21H,6-9,11-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyIXAYCWGMNKTMHD-VQIMIIECSA-N
MW399.53 g/mol
LogP1.29
Rot. Bonds7

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide (PubChem CID 110197905) has the molecular formula C19H30FN3O3S and a molecular weight of 399.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide
PubChem CID110197905
Molecular FormulaC19H30FN3O3S
Molecular Weight399.53 g/mol
Exact Mass399.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C19H30FN3O3S/c1-22(2)11-16-12-23(18-6-8-26-9-7-18)13-19(16)21-27(24,25)14-15-4-3-5-17(20)10-15/h3-5,10,16,18-19,21H,6-9,11-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyIXAYCWGMNKTMHD-VQIMIIECSA-N
XLogP1.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.29
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]-1-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide (CID 110197905) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NS(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide?
The InChIKey is IXAYCWGMNKTMHD-VQIMIIECSA-N. The full InChI is InChI=1S/C19H30FN3O3S/c1-22(2)11-16-12-23(18-6-8-26-9-7-18)13-19(16)21-27(24,25)14-15-4-3-5-17(20)10-15/h3-5,10,16,18-19,21H,6-9,11-14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide has a molecular weight of 399.53 g/mol, XLogP of 1.29, 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-(oxan-4-yl)pyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 110197905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).