methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate

C16H18N2O4S2 — CID 120767141

IUPACmethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H18N2O4S2/c1-22-16(19)15-14(7-8-23-15)24(20,21)18-9-12(13(17)10-18)11-5-3-2-4-6-11/h2-8,12-13H,9-10,17H2,1H3/t12-,13+/m0/s1
InChIKeyZVWYKILAFNYALO-QWHCGFSZSA-N
MW366.46 g/mol
LogP1.65
Rot. Bonds4

About methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 120767141) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID120767141
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namemethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H18N2O4S2/c1-22-16(19)15-14(7-8-23-15)24(20,21)18-9-12(13(17)10-18)11-5-3-2-4-6-11/h2-8,12-13H,9-10,17H2,1H3/t12-,13+/m0/s1
InChIKeyZVWYKILAFNYALO-QWHCGFSZSA-N
XLogP1.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120767147
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
(3S,4R)-1-(3-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 120767063
(3S,4R)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 120766691
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
CID 120766960
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate (CID 120767141) is methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is ZVWYKILAFNYALO-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-22-16(19)15-14(7-8-23-15)24(20,21)18-9-12(13(17)10-18)11-5-3-2-4-6-11/h2-8,12-13H,9-10,17H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 120767141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).