(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide

C18H27N2O4S2+ — CID 8818314

IUPAC(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1
InChIInChI=1S/C18H26N2O4S2/c21-25(22)12-7-17(14-25)19-8-10-20(11-9-19)26(23,24)18-6-5-15-3-1-2-4-16(15)13-18/h5-6,13,17H,1-4,7-12,14H2/p+1/t17-/m0/s1
InChIKeyYSSZJURVSBKFPN-KRWDZBQOSA-O
MW399.56 g/mol
LogP-0.36
Rot. Bonds3

About (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 8818314) has the molecular formula C18H27N2O4S2+ and a molecular weight of 399.56 g/mol. Its IUPAC name is (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID8818314
Molecular FormulaC18H27N2O4S2+
Molecular Weight399.56 g/mol
Exact Mass399.14
IUPAC Name(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1
InChIInChI=1S/C18H26N2O4S2/c21-25(22)12-7-17(14-25)19-8-10-20(11-9-19)26(23,24)18-6-5-15-3-1-2-4-16(15)13-18/h5-6,13,17H,1-4,7-12,14H2/p+1/t17-/m0/s1
InChIKeyYSSZJURVSBKFPN-KRWDZBQOSA-O
XLogP-0.36
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818245
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721496
(3R)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818297
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-amine
CID 28804108
N-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanesulfonamide
CID 48737336
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine
CID 28706848
(3R)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818252
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
CID 26299628
N-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737342
4-(bromomethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 80668443
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide (CID 8818314) is (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H]([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1.
What is the InChIKey of (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is YSSZJURVSBKFPN-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H26N2O4S2/c21-25(22)12-7-17(14-25)19-8-10-20(11-9-19)26(23,24)18-6-5-15-3-1-2-4-16(15)13-18/h5-6,13,17H,1-4,7-12,14H2/p+1/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 399.56 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8818314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).