(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C18H26N2O5S3 — CID 98269632

IUPAC(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C(=O)C2
InChIInChI=1S/C18H26N2O5S3/c1-17(2)14-5-6-18(17,15(21)12-14)13-27(22,23)19-7-9-20(10-8-19)28(24,25)16-4-3-11-26-16/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyLPIJLNCRKYZHSY-KBXCAEBGSA-N
MW446.62 g/mol
LogP1.78
Rot. Bonds5

About (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 98269632) has the molecular formula C18H26N2O5S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID98269632
Molecular FormulaC18H26N2O5S3
Molecular Weight446.62 g/mol
Exact Mass446.10
IUPAC Name(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C(=O)C2
InChIInChI=1S/C18H26N2O5S3/c1-17(2)14-5-6-18(17,15(21)12-14)13-27(22,23)19-7-9-20(10-8-19)28(24,25)16-4-3-11-26-16/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyLPIJLNCRKYZHSY-KBXCAEBGSA-N
XLogP1.78
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 55508410
(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
1-[(4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 74224777
(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100871183
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
(1R,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23376395
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(furan-3-ylmethyl)-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 98862652
7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 121150254
(1S,4S)-1-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100849714

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 98269632) is (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(S(=O)(=O)c3cccs3)CC1)C(=O)C2.
What is the InChIKey of (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is LPIJLNCRKYZHSY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26N2O5S3/c1-17(2)14-5-6-18(17,15(21)12-14)13-27(22,23)19-7-9-20(10-8-19)28(24,25)16-4-3-11-26-16/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 446.62 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7,7-dimethyl-1-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).