(3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

C20H26N2O2S — CID 70745424

IUPAC(3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
SMILESCc1ccc([C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C20H26N2O2S/c1-16-9-11-18(12-10-16)19-13-22(14-20(19)21(2)3)25(23,24)15-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyRJEONGRQBFDZSL-VQTJNVASSA-N
MW358.51 g/mol
LogP2.85
Rot. Bonds5

About (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

(3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine (PubChem CID 70745424) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
PubChem CID70745424
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
SMILESCc1ccc([C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C20H26N2O2S/c1-16-9-11-18(12-10-16)19-13-22(14-20(19)21(2)3)25(23,24)15-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyRJEONGRQBFDZSL-VQTJNVASSA-N
XLogP2.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4''-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-biphenyl-4-sulfonic Acid Ethylamide
CID 23649185
(R)-1-[2-(4'-Ethanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900017
(R)-2-Methyl-1-{2-[4'-(propane-1-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900020
2-(2-Phenylethyl)-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51360667
N-((3R,4R)-4-(4''-cyanobiphenyl-4-yl)-1-ethylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11689802
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propylbenzenesulfonamide
CID 24885663
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 24885664
N,N-diethyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886133
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886366
1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24886368
(R)-1-[2-(4'-Methanesulfonyl-biphenyl-4-yl)-ethyl]-2-methyl-pyrrolidine
CID 24900016
(R)-2-Methyl-1-{2-[4'-(propane-2-sulfonyl)-biphenyl-4-yl]-ethyl}-pyrrolidine
CID 24900019

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine (CID 70745424) is (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine is Cc1ccc([C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2N(C)C)cc1.
What is the InChIKey of (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
The InChIKey is RJEONGRQBFDZSL-VQTJNVASSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-16-9-11-18(12-10-16)19-13-22(14-20(19)21(2)3)25(23,24)15-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
(3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine has a molecular weight of 358.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzylsulfonyl-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 70745424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).