1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine

C18H30N2O4S2 — CID 27522527

IUPAC1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1
InChIInChI=1S/C18H30N2O4S2/c1-4-6-15-25(21,22)19-11-13-20(14-12-19)26(23,24)18-9-7-17(8-10-18)16(3)5-2/h7-10,16H,4-6,11-15H2,1-3H3/t16-/m0/s1
InChIKeyKDSSPBLPLMWQDO-INIZCTEOSA-N
MW402.58 g/mol
LogP2.64
Rot. Bonds8

About 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine

1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine (PubChem CID 27522527) has the molecular formula C18H30N2O4S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
PubChem CID27522527
Molecular FormulaC18H30N2O4S2
Molecular Weight402.58 g/mol
Exact Mass402.16
IUPAC Name1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
SMILESCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1
InChIInChI=1S/C18H30N2O4S2/c1-4-6-15-25(21,22)19-11-13-20(14-12-19)26(23,24)18-9-7-17(8-10-18)16(3)5-2/h7-10,16H,4-6,11-15H2,1-3H3/t16-/m0/s1
InChIKeyKDSSPBLPLMWQDO-INIZCTEOSA-N
XLogP2.64
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
1-butylsulfonyl-4-(3-methylphenyl)sulfonylpiperazine
CID 110819058
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
1-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-(dimethylamino)ethanone
CID 51224909
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine (CID 27522527) is 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine is CCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine?
The InChIKey is KDSSPBLPLMWQDO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N2O4S2/c1-4-6-15-25(21,22)19-11-13-20(14-12-19)26(23,24)18-9-7-17(8-10-18)16(3)5-2/h7-10,16H,4-6,11-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine?
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine has a molecular weight of 402.58 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine is sourced from PubChem (CID 27522527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).