1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium

C20H26ClN2O2S+ — CID 7325620

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
SMILESC[C@@H](CCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN2O2S/c1-17(7-8-18-5-3-2-4-6-18)22-13-15-23(16-14-22)26(24,25)20-11-9-19(21)10-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3/p+1/t17-/m0/s1
InChIKeySBELNCDVOOOJFD-KRWDZBQOSA-O
MW393.96 g/mol
LogP2.25
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium

1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium (PubChem CID 7325620) has the molecular formula C20H26ClN2O2S+ and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
PubChem CID7325620
Molecular FormulaC20H26ClN2O2S+
Molecular Weight393.96 g/mol
Exact Mass393.14
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
SMILESC[C@@H](CCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN2O2S/c1-17(7-8-18-5-3-2-4-6-18)22-13-15-23(16-14-22)26(24,25)20-11-9-19(21)10-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3/p+1/t17-/m0/s1
InChIKeySBELNCDVOOOJFD-KRWDZBQOSA-O
XLogP2.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 6971223
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
2-chloro-5-morpholin-4-ylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 35728362
1-(4-fluorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151796
1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
1-(4-methoxyphenyl)sulfonyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1151854
1-(4-methoxyphenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazine
CID 1151852
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium (CID 7325620) is 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium is C[C@@H](CCc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
The InChIKey is SBELNCDVOOOJFD-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H25ClN2O2S/c1-17(7-8-18-5-3-2-4-6-18)22-13-15-23(16-14-22)26(24,25)20-11-9-19(21)10-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3/p+1/t17-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium?
1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium has a molecular weight of 393.96 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium is sourced from PubChem (CID 7325620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).