(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride

C18H20FNO2S — CID 122163230

IUPAC(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
SMILESCc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2S(=O)(=O)F)cc1
InChIInChI=1S/C18H20FNO2S/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyASXOFJNTGXXYLS-ZWKOTPCHSA-N
MW333.43 g/mol
LogP3.26
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride

(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride (PubChem CID 122163230) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
PubChem CID122163230
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
SMILESCc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2S(=O)(=O)F)cc1
InChIInChI=1S/C18H20FNO2S/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyASXOFJNTGXXYLS-ZWKOTPCHSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-{Dimethyl[5-(4-phenylphenyl)pentyl]azaniumyl}butane-1-sulfonate
CID 10092584
(3aR,6aR)-2-(benzylsulfonyl)-6-(4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-1,2,3,3a,4,6a-hexahydrocyclopenta[c]pyrrole
CID 44560542
Ethanesulfonic acid biphenyl-2-ylmethyl-((S)-1-methyl-pyrrolidin-3-yl)-amide
CID 44578270
N,2-dimethyl-N-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]propan-1-amine
CID 53465412
2-[(4-Fluorophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360646
2-Benzyl-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359873
2-[(4-Methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 51359898
4-(4-Benzylpiperidin-1-yl)-2-[(4-methylphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359903
4-(4-Benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360645
N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086178
2-Benzyl-4-(4-benzylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359872
2-[(4-Methylphenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359904

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride?
The IUPAC name of (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride (CID 122163230) is (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride is Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2S(=O)(=O)F)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride?
The InChIKey is ASXOFJNTGXXYLS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-14-7-9-16(10-8-14)17-12-20(13-18(17)23(19,21)22)11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride?
(3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride has a molecular weight of 333.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 122163230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).