N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide

C21H20BrClN2O2S — CID 22023215

IUPACN-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
SMILESC=C(C(=O)N1CCC(NC(C)=O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C21H20BrClN2O2S/c1-13(21(27)25-10-9-16(12-25)24-14(2)26)15-7-8-20(18(23)11-15)28-19-6-4-3-5-17(19)22/h3-8,11,16H,1,9-10,12H2,2H3,(H,24,26)
InChIKeySPFQPXKDVRXQKD-UHFFFAOYSA-N
MW479.83 g/mol
LogP5.00
Rot. Bonds5

About N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide

N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide (PubChem CID 22023215) has the molecular formula C21H20BrClN2O2S and a molecular weight of 479.83 g/mol. Its IUPAC name is N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
PubChem CID22023215
Molecular FormulaC21H20BrClN2O2S
Molecular Weight479.83 g/mol
Exact Mass478.01
IUPAC NameN-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
SMILESC=C(C(=O)N1CCC(NC(C)=O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C21H20BrClN2O2S/c1-13(21(27)25-10-9-16(12-25)24-14(2)26)15-7-8-20(18(23)11-15)28-19-6-4-3-5-17(19)22/h3-8,11,16H,1,9-10,12H2,2H3,(H,24,26)
InChIKeySPFQPXKDVRXQKD-UHFFFAOYSA-N
XLogP5.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-Bromophenyl)[2-chloro-4-(E-((3-acetamidopyrrolidin-1-yl)carbonyl)ethenyl)phenyl]sulfide
CID 9826426
(2-Bromophenyl)[2-chloro-4-(E-((3-(2-oxopyrrolidin-1-yl)prop-1-ylamino)carbonyl) ethenyl)phenyl]sulfide
CID 11712945
2-[4-(2-Bromophenyl)sulfanyl-3-chlorophenyl]-1-piperidin-1-ylprop-2-en-1-one
CID 22023202
1-(4-Acetyl-1,4-diazepan-1-yl)-2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-en-1-one
CID 22023205
2-[3-chloro-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498227
2-[3-bromo-4-(2,4-dichlorophenyl)sulfanylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498240
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(4-hydroxy-2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498366
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 22498541
2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 22498545
N-[1-[3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide
CID 53701386
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 54258300
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-N-[3-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]propyl]prop-2-enamide
CID 57145092

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide (CID 22023215) is N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide is C=C(C(=O)N1CCC(NC(C)=O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1.
What is the InChIKey of N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide?
The InChIKey is SPFQPXKDVRXQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2S/c1-13(21(27)25-10-9-16(12-25)24-14(2)26)15-7-8-20(18(23)11-15)28-19-6-4-3-5-17(19)22/h3-8,11,16H,1,9-10,12H2,2H3,(H,24,26).
What are the key properties of N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide?
N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide has a molecular weight of 479.83 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]prop-2-enoyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 22023215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).