4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C25H35NO5S2 — CID 40957687

IUPAC4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S1(=O)CC[C@@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1
InChIInChI=1S/C25H35NO5S2/c27-32(28)9-7-22(17-32)26(16-23-2-1-8-31-23)33(29,30)24-5-3-21(4-6-24)25-13-18-10-19(14-25)12-20(11-18)15-25/h3-6,18-20,22-23H,1-2,7-17H2/t18?,19?,20?,22-,23+,25?/m1/s1
InChIKeyQJXFCJQKDIQKGJ-GLUAQAMUSA-N
MW493.69 g/mol
LogP3.51
Rot. Bonds6

About 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 40957687) has the molecular formula C25H35NO5S2 and a molecular weight of 493.69 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID40957687
Molecular FormulaC25H35NO5S2
Molecular Weight493.69 g/mol
Exact Mass493.20
IUPAC Name4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESO=S1(=O)CC[C@@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1
InChIInChI=1S/C25H35NO5S2/c27-32(28)9-7-22(17-32)26(16-23-2-1-8-31-23)33(29,30)24-5-3-21(4-6-24)25-13-18-10-19(14-25)12-20(11-18)15-25/h3-6,18-20,22-23H,1-2,7-17H2/t18?,19?,20?,22-,23+,25?/m1/s1
InChIKeyQJXFCJQKDIQKGJ-GLUAQAMUSA-N
XLogP3.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 124741969
(Z)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylethenesulfonamide
CID 92934602
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylethenesulfonamide
CID 124840323
2-[1-adamantylmethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 78827698
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 164663511
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
(3S)-N-[(2-chlorophenyl)methyl]-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 124777743
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
4-N-(1,1-dioxothiolan-3-yl)-4-N-(2-methylpropyl)benzene-1,4-disulfonamide
CID 18287287
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-propan-2-ylbenzenesulfonamide
CID 7260423
2-[(1,1-dioxothiolan-3-yl)-(oxolan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 164663354

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 40957687) is 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is O=S1(=O)CC[C@@H](N(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1.
What is the InChIKey of 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is QJXFCJQKDIQKGJ-GLUAQAMUSA-N. The full InChI is InChI=1S/C25H35NO5S2/c27-32(28)9-7-22(17-32)26(16-23-2-1-8-31-23)33(29,30)24-5-3-21(4-6-24)25-13-18-10-19(14-25)12-20(11-18)15-25/h3-6,18-20,22-23H,1-2,7-17H2/t18?,19?,20?,22-,23+,25?/m1/s1.
What are the key properties of 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 493.69 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40957687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).