(2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C13H18BrClN3O3S+ — CID 9024231

IUPAC(2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H17BrClN3O3S/c1-9(13(16)19)17-4-6-18(7-5-17)22(20,21)12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H2,16,19)/p+1/t9-/m0/s1
InChIKeyNUQFOCFOYUZEGD-VIFPVBQESA-O
MW411.73 g/mol
LogP-0.13
Rot. Bonds4

About (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 9024231) has the molecular formula C13H18BrClN3O3S+ and a molecular weight of 411.73 g/mol. Its IUPAC name is (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID9024231
Molecular FormulaC13H18BrClN3O3S+
Molecular Weight411.73 g/mol
Exact Mass409.99
IUPAC Name(2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H17BrClN3O3S/c1-9(13(16)19)17-4-6-18(7-5-17)22(20,21)12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H2,16,19)/p+1/t9-/m0/s1
InChIKeyNUQFOCFOYUZEGD-VIFPVBQESA-O
XLogP-0.13
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 9024231) is (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(N)=O)[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is NUQFOCFOYUZEGD-VIFPVBQESA-O. The full InChI is InChI=1S/C13H17BrClN3O3S/c1-9(13(16)19)17-4-6-18(7-5-17)22(20,21)12-3-2-10(14)8-11(12)15/h2-3,8-9H,4-7H2,1H3,(H2,16,19)/p+1/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 411.73 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9024231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).