N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide

C13H15BrCl2N2O3S — CID 70192376

IUPACN-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@]1(S(=O)(=O)c2ccc(Cl)c(CBr)c2Cl)CCNC1
InChIInChI=1S/C13H15BrCl2N2O3S/c1-8(19)18-13(4-5-17-7-13)22(20,21)11-3-2-10(15)9(6-14)12(11)16/h2-3,17H,4-7H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyHFLYOEFIMGNXTH-CYBMUJFWSA-N
MW430.15 g/mol
LogP2.49
Rot. Bonds4

About N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide

N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide (PubChem CID 70192376) has the molecular formula C13H15BrCl2N2O3S and a molecular weight of 430.15 g/mol. Its IUPAC name is N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide
PubChem CID70192376
Molecular FormulaC13H15BrCl2N2O3S
Molecular Weight430.15 g/mol
Exact Mass427.94
IUPAC NameN-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@]1(S(=O)(=O)c2ccc(Cl)c(CBr)c2Cl)CCNC1
InChIInChI=1S/C13H15BrCl2N2O3S/c1-8(19)18-13(4-5-17-7-13)22(20,21)11-3-2-10(15)9(6-14)12(11)16/h2-3,17H,4-7H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyHFLYOEFIMGNXTH-CYBMUJFWSA-N
XLogP2.49
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.15
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide (CID 70192376) is N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide is CC(=O)N[C@@]1(S(=O)(=O)c2ccc(Cl)c(CBr)c2Cl)CCNC1.
What is the InChIKey of N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide?
The InChIKey is HFLYOEFIMGNXTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15BrCl2N2O3S/c1-8(19)18-13(4-5-17-7-13)22(20,21)11-3-2-10(15)9(6-14)12(11)16/h2-3,17H,4-7H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide?
N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide has a molecular weight of 430.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70192376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).