(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide

C23H35N3O5S2 — CID 26299628

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
SMILESCCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H35N3O5S2/c1-3-26(21-10-15-32(28,29)17-21)23(27)18(2)24-11-13-25(14-12-24)33(30,31)22-9-8-19-6-4-5-7-20(19)16-22/h8-9,16,18,21H,3-7,10-15,17H2,1-2H3/t18-,21+/m0/s1
InChIKeyAQJZKSHJQOOUOI-GHTZIAJQSA-N
MW497.68 g/mol
LogP1.30
Rot. Bonds6

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide (PubChem CID 26299628) has the molecular formula C23H35N3O5S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
PubChem CID26299628
Molecular FormulaC23H35N3O5S2
Molecular Weight497.68 g/mol
Exact Mass497.20
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
SMILESCCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H35N3O5S2/c1-3-26(21-10-15-32(28,29)17-21)23(27)18(2)24-11-13-25(14-12-24)33(30,31)22-9-8-19-6-4-5-7-20(19)16-22/h8-9,16,18,21H,3-7,10-15,17H2,1-2H3/t18-,21+/m0/s1
InChIKeyAQJZKSHJQOOUOI-GHTZIAJQSA-N
XLogP1.30
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)acetamide
CID 8891900
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-ethylpropanamide
CID 8599795
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 26004731
(3S)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
CID 8818314
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55423994
N-(cyclopentylcarbamoyl)-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide
CID 46650122
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 110673907
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3397034
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 40774867
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721496
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 42913629

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide?
The IUPAC name of (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) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide is CCN(C(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide?
The InChIKey is AQJZKSHJQOOUOI-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H35N3O5S2/c1-3-26(21-10-15-32(28,29)17-21)23(27)18(2)24-11-13-25(14-12-24)33(30,31)22-9-8-19-6-4-5-7-20(19)16-22/h8-9,16,18,21H,3-7,10-15,17H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide has a molecular weight of 497.68 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 26299628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).