(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine

C17H26N2O3S — CID 86282932

IUPAC(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@H](C2CC2)[C@@H](N(C)C)C1
InChIInChI=1S/C17H26N2O3S/c1-12-5-8-16(22-4)17(9-12)23(20,21)19-10-14(13-6-7-13)15(11-19)18(2)3/h5,8-9,13-15H,6-7,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyAOHMJAOPWQQSIM-CABCVRRESA-N
MW338.47 g/mol
LogP1.96
Rot. Bonds5

About (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine

(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine (PubChem CID 86282932) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
PubChem CID86282932
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@H](C2CC2)[C@@H](N(C)C)C1
InChIInChI=1S/C17H26N2O3S/c1-12-5-8-16(22-4)17(9-12)23(20,21)19-10-14(13-6-7-13)15(11-19)18(2)3/h5,8-9,13-15H,6-7,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyAOHMJAOPWQQSIM-CABCVRRESA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 121164660
(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 164632955
(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165424070
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 133114332
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
(3S,4R)-4-hydroxy-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135093155
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine (CID 86282932) is (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine is COc1ccc(C)cc1S(=O)(=O)N1C[C@H](C2CC2)[C@@H](N(C)C)C1.
What is the InChIKey of (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is AOHMJAOPWQQSIM-CABCVRRESA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-5-8-16(22-4)17(9-12)23(20,21)19-10-14(13-6-7-13)15(11-19)18(2)3/h5,8-9,13-15H,6-7,10-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine?
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 338.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 86282932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).