2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide

C17H25BrClN3O3S — CID 46630624

IUPAC2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN3O3S/c1-12(16(23)20-17(2,3)4)21-7-9-22(10-8-21)26(24,25)15-6-5-13(18)11-14(15)19/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)
InChIKeyBTNPSRHWLNYXNP-UHFFFAOYSA-N
MW466.83 g/mol
LogP2.71
Rot. Bonds4

About 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide

2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide (PubChem CID 46630624) has the molecular formula C17H25BrClN3O3S and a molecular weight of 466.83 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide
PubChem CID46630624
Molecular FormulaC17H25BrClN3O3S
Molecular Weight466.83 g/mol
Exact Mass465.05
IUPAC Name2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C17H25BrClN3O3S/c1-12(16(23)20-17(2,3)4)21-7-9-22(10-8-21)26(24,25)15-6-5-13(18)11-14(15)19/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)
InChIKeyBTNPSRHWLNYXNP-UHFFFAOYSA-N
XLogP2.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide?
The IUPAC name of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide (CID 46630624) is 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide?
The canonical SMILES for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide?
The InChIKey is BTNPSRHWLNYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClN3O3S/c1-12(16(23)20-17(2,3)4)21-7-9-22(10-8-21)26(24,25)15-6-5-13(18)11-14(15)19/h5-6,11-12H,7-10H2,1-4H3,(H,20,23).
What are the key properties of 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide?
2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide has a molecular weight of 466.83 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 46630624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).