3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide

C15H22FN3O4S — CID 72881426

IUPAC3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2F)C[C@@H]1CO
InChIInChI=1S/C15H22FN3O4S/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(24(17,22)23)3-4-14(13)16/h3-5,10-11,20H,6-9H2,1-2H3,(H2,17,22,23)/t10-,11-/m1/s1
InChIKeyNDNKUCIXARWYAG-GHMZBOCLSA-N
MW359.42 g/mol
LogP-0.28
Rot. Bonds5

About 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide

3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide (PubChem CID 72881426) has the molecular formula C15H22FN3O4S and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
PubChem CID72881426
Molecular FormulaC15H22FN3O4S
Molecular Weight359.42 g/mol
Exact Mass359.13
IUPAC Name3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2F)C[C@@H]1CO
InChIInChI=1S/C15H22FN3O4S/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(24(17,22)23)3-4-14(13)16/h3-5,10-11,20H,6-9H2,1-2H3,(H2,17,22,23)/t10-,11-/m1/s1
InChIKeyNDNKUCIXARWYAG-GHMZBOCLSA-N
XLogP-0.28
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-hydroxyphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70754235
3-[(3S,4R)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 133124417
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
CID 95716407
(5-chloro-2-hydroxyphenyl)-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78083881
(4-tert-butylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70761967
3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
CID 56897367
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
3-(4-ethylpiperidine-1-carbonyl)-4-fluorobenzenesulfonyl chloride
CID 65370983
(4-chloro-3-methylphenyl)-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70774783
3-fluoro-4-(3-propylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 115883710
3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 72838999

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide (CID 72881426) is 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide is CN(C)C[C@@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2F)C[C@@H]1CO.
What is the InChIKey of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide?
The InChIKey is NDNKUCIXARWYAG-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22FN3O4S/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(24(17,22)23)3-4-14(13)16/h3-5,10-11,20H,6-9H2,1-2H3,(H2,17,22,23)/t10-,11-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide?
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide has a molecular weight of 359.42 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 72881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).