N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide

C13H20N2O3S — CID 122565387

IUPACN-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide
SMILESCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C13H20N2O3S/c1-10-6-4-5-7-13(10)19(16,17)14-11-8-15(2)9-12(11)18-3/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyITOOKFZOCSNVLA-RYUDHWBXSA-N
MW284.38 g/mol
LogP0.60
Rot. Bonds4

About N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide

N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide (PubChem CID 122565387) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide
PubChem CID122565387
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide
SMILESCO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C13H20N2O3S/c1-10-6-4-5-7-13(10)19(16,17)14-11-8-15(2)9-12(11)18-3/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyITOOKFZOCSNVLA-RYUDHWBXSA-N
XLogP0.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-2-(trifluoromethyl)-1-benzenesulfonamide
CID 91922814
(4aR,7aS)-6-(3-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510563
2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 178293514
4-Tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 44116841
5-fluoro-2-methyl-N-(1-morpholin-4-ylpropan-2-yl)benzenesulfonamide
CID 45822450
N-benzyl-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]sulfamide
CID 56890496
3-fluoro-N-[rac-(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 122559732
N-[rac-(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 122566398
N-[rac-(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-2-fluorobenzenesulfonamide
CID 122571621
N-[rac-(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 131896092
N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-2-(trifluoromethyl)benzenesulfonamide
CID 69366992
N-[3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-2-(trifluoromethyl)benzenesulfonamide
CID 69366997

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide (CID 122565387) is N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide is CO[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccccc1C.
What is the InChIKey of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is ITOOKFZOCSNVLA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-6-4-5-7-13(10)19(16,17)14-11-8-15(2)9-12(11)18-3/h4-7,11-12,14H,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide?
N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 122565387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).