(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

C18H28N2O4S2 — CID 8818175

IUPAC(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C
InChIInChI=1S/C18H28N2O4S2/c1-13-11-14(2)16(4)18(15(13)3)26(23,24)20-8-6-19(7-9-20)17-5-10-25(21,22)12-17/h11,17H,5-10,12H2,1-4H3/t17-/m0/s1
InChIKeyJCFMPKYYUKOMRF-KRWDZBQOSA-N
MW400.57 g/mol
LogP1.41
Rot. Bonds3

About (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 8818175) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
PubChem CID8818175
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C
InChIInChI=1S/C18H28N2O4S2/c1-13-11-14(2)16(4)18(15(13)3)26(23,24)20-8-6-19(7-9-20)17-5-10-25(21,22)12-17/h11,17H,5-10,12H2,1-4H3/t17-/m0/s1
InChIKeyJCFMPKYYUKOMRF-KRWDZBQOSA-N
XLogP1.41
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55385197
(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 31316655
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55385020
1-cyclopropyl-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708600
N-(1-cyclopropylpiperidin-4-yl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26131040
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
4-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-ol
CID 81097436
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide (CID 8818175) is (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C.
What is the InChIKey of (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is JCFMPKYYUKOMRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-13-11-14(2)16(4)18(15(13)3)26(23,24)20-8-6-19(7-9-20)17-5-10-25(21,22)12-17/h11,17H,5-10,12H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 400.57 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).