[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine

C19H22N2O4S — CID 120765834

IUPAC[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C19H22N2O4S/c20-11-15-12-21(13-17(15)14-4-2-1-3-5-14)26(22,23)16-6-7-18-19(10-16)25-9-8-24-18/h1-7,10,15,17H,8-9,11-13,20H2/t15-,17+/m1/s1
InChIKeyCHYPSAHXAIDNPM-WBVHZDCISA-N
MW374.46 g/mol
LogP1.82
Rot. Bonds4

About [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120765834) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120765834
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H]1c1ccccc1
InChIInChI=1S/C19H22N2O4S/c20-11-15-12-21(13-17(15)14-4-2-1-3-5-14)26(22,23)16-6-7-18-19(10-16)25-9-8-24-18/h1-7,10,15,17H,8-9,11-13,20H2/t15-,17+/m1/s1
InChIKeyCHYPSAHXAIDNPM-WBVHZDCISA-N
XLogP1.82
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
[(3R,4R)-1-(1,3-dihydro-2-benzofuran-5-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766029
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-(3-methyl-4-nitrophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766051
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
[(3R,4R)-4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765695
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine (CID 120765834) is [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine is NC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is CHYPSAHXAIDNPM-WBVHZDCISA-N. The full InChI is InChI=1S/C19H22N2O4S/c20-11-15-12-21(13-17(15)14-4-2-1-3-5-14)26(22,23)16-6-7-18-19(10-16)25-9-8-24-18/h1-7,10,15,17H,8-9,11-13,20H2/t15-,17+/m1/s1.
What are the key properties of [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 374.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120765834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).