(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide

C13H15BrN2O2S — CID 97331093

IUPAC(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)CSc2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O2S/c14-10-2-1-3-11(6-10)19-8-12(17)16-5-4-9(7-16)13(15)18/h1-3,6,9H,4-5,7-8H2,(H2,15,18)/t9-/m0/s1
InChIKeyUMZMDFLLQPPBQT-VIFPVBQESA-N
MW343.25 g/mol
LogP1.88
Rot. Bonds4

About (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide

(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide (PubChem CID 97331093) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
PubChem CID97331093
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)CSc2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O2S/c14-10-2-1-3-11(6-10)19-8-12(17)16-5-4-9(7-16)13(15)18/h1-3,6,9H,4-5,7-8H2,(H2,15,18)/t9-/m0/s1
InChIKeyUMZMDFLLQPPBQT-VIFPVBQESA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
1-[2-(2-amino-5-bromophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 79520324
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
(6R)-4-[2-(3-bromophenyl)sulfanylacetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536225
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
2-(3-bromophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66142772
2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18894976
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 9018061
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-(4-bromothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 56820615
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
1-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 60705262

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide (CID 97331093) is (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(C(=O)CSc2cccc(Br)c2)C1.
What is the InChIKey of (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide?
The InChIKey is UMZMDFLLQPPBQT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c14-10-2-1-3-11(6-10)19-8-12(17)16-5-4-9(7-16)13(15)18/h1-3,6,9H,4-5,7-8H2,(H2,15,18)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide?
(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97331093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).