N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide

C15H24FN3O3S — CID 91922811

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N[C@@H]1CN(C)C[C@H]1CN(C)C
InChIInChI=1S/C15H24FN3O3S/c1-18(2)8-11-9-19(3)10-13(11)17-23(20,21)15-7-12(16)5-6-14(15)22-4/h5-7,11,13,17H,8-10H2,1-4H3/t11-,13-/m1/s1
InChIKeyMMVWNADUGTZBSR-DGCLKSJQSA-N
MW345.44 g/mol
LogP0.60
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 91922811) has the molecular formula C15H24FN3O3S and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID91922811
Molecular FormulaC15H24FN3O3S
Molecular Weight345.44 g/mol
Exact Mass345.15
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N[C@@H]1CN(C)C[C@H]1CN(C)C
InChIInChI=1S/C15H24FN3O3S/c1-18(2)8-11-9-19(3)10-13(11)17-23(20,21)15-7-12(16)5-6-14(15)22-4/h5-7,11,13,17H,8-10H2,1-4H3/t11-,13-/m1/s1
InChIKeyMMVWNADUGTZBSR-DGCLKSJQSA-N
XLogP0.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(3R,4R)-1,4-dimethylpyrrolidin-3-yl]-4-methoxy-3-methylbenzenesulfonamide
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CID 41446937
N-(2-aminocyclopentyl)-2-methoxy-5-methylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide (CID 91922811) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)N[C@@H]1CN(C)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is MMVWNADUGTZBSR-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H24FN3O3S/c1-18(2)8-11-9-19(3)10-13(11)17-23(20,21)15-7-12(16)5-6-14(15)22-4/h5-7,11,13,17H,8-10H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 345.44 g/mol, XLogP of 0.60, 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-methylpyrrolidin-3-yl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 91922811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).