N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide

C15H14BrCl2N3O3S — CID 124565725

IUPACN-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)[C@H](Br)c2ccnc(Cl)n2)c1Cl
InChIInChI=1S/C15H14BrCl2N3O3S/c1-2-8-25(23,24)21-11-5-3-4-9(13(11)17)14(22)12(16)10-6-7-19-15(18)20-10/h3-7,12,21H,2,8H2,1H3/t12-/m1/s1
InChIKeySZQDKJLPKPLVJL-GFCCVEGCSA-N
MW467.17 g/mol
LogP4.25
Rot. Bonds7

About N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide

N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide (PubChem CID 124565725) has the molecular formula C15H14BrCl2N3O3S and a molecular weight of 467.17 g/mol. Its IUPAC name is N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide
PubChem CID124565725
Molecular FormulaC15H14BrCl2N3O3S
Molecular Weight467.17 g/mol
Exact Mass464.93
IUPAC NameN-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)[C@H](Br)c2ccnc(Cl)n2)c1Cl
InChIInChI=1S/C15H14BrCl2N3O3S/c1-2-8-25(23,24)21-11-5-3-4-9(13(11)17)14(22)12(16)10-6-7-19-15(18)20-10/h3-7,12,21H,2,8H2,1H3/t12-/m1/s1
InChIKeySZQDKJLPKPLVJL-GFCCVEGCSA-N
XLogP4.25
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 164588867
[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87588655
N-[3-[2-bromo-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570310
2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone
CID 164588869
8-(propylsulfonylamino)naphthalene-1-carboxylic acid
CID 71683584
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-pyridin-4-yl-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945501
N-(2-chloro-3-propanoylphenyl)methanesulfonamide
CID 70986123
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945477
N-(2-chloropyrimidin-4-yl)butane-1-sulfonamide
CID 116798844
N-[2-fluoro-3-(quinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537906
N-(2-methylpropyl)-2-(propylsulfonylamino)benzamide
CID 47104367
2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide (CID 124565725) is N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(C(=O)[C@H](Br)c2ccnc(Cl)n2)c1Cl.
What is the InChIKey of N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide?
The InChIKey is SZQDKJLPKPLVJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14BrCl2N3O3S/c1-2-8-25(23,24)21-11-5-3-4-9(13(11)17)14(22)12(16)10-6-7-19-15(18)20-10/h3-7,12,21H,2,8H2,1H3/t12-/m1/s1.
What are the key properties of N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide?
N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide has a molecular weight of 467.17 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 124565725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).