5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide

C17H27N3O3S — CID 166261806

IUPAC5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide
SMILESCc1cc(C(=O)N2C[C@@H](CN)[C@H](C)C2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C17H27N3O3S/c1-11-6-14(7-16(13(11)3)24(22,23)19(4)5)17(21)20-9-12(2)15(8-18)10-20/h6-7,12,15H,8-10,18H2,1-5H3/t12-,15-/m1/s1
InChIKeyHNRCIXWTOYKGLG-IUODEOHRSA-N
MW353.49 g/mol
LogP1.22
Rot. Bonds4

About 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide

5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide (PubChem CID 166261806) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide
PubChem CID166261806
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide
SMILESCc1cc(C(=O)N2C[C@@H](CN)[C@H](C)C2)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C17H27N3O3S/c1-11-6-14(7-16(13(11)3)24(22,23)19(4)5)17(21)20-9-12(2)15(8-18)10-20/h6-7,12,15H,8-10,18H2,1-5H3/t12-,15-/m1/s1
InChIKeyHNRCIXWTOYKGLG-IUODEOHRSA-N
XLogP1.22
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,2,3-tetramethyl-5-[(2R)-2-methylmorpholine-4-carbonyl]benzenesulfonamide
CID 42000467
tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate
CID 46685805
5-(2,6-dimethylmorpholine-4-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 86977784
2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55603028
ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86921528
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 42953043
N,N,2,3-tetramethyl-5-(2-methyl-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 46816018
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 99614970
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 120749760
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 120744386
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 43043512

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide?
The IUPAC name of 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide (CID 166261806) is 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide.
What is the SMILES notation for 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide?
The canonical SMILES for 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide is Cc1cc(C(=O)N2C[C@@H](CN)[C@H](C)C2)cc(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide?
The InChIKey is HNRCIXWTOYKGLG-IUODEOHRSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-11-6-14(7-16(13(11)3)24(22,23)19(4)5)17(21)20-9-12(2)15(8-18)10-20/h6-7,12,15H,8-10,18H2,1-5H3/t12-,15-/m1/s1.
What are the key properties of 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide?
5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide is sourced from PubChem (CID 166261806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).