7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one

C23H37NO6S2 — CID 58144203

IUPAC7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one
SMILESCC1CN(S(=O)(=O)c2cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c2)C[C@@H](C)O1
InChIInChI=1S/C23H37NO6S2/c1-18-16-24(17-19(2)30-18)32(28,29)22-12-9-10-20(15-22)14-21(25)11-7-6-8-13-31(26,27)23(3,4)5/h9-10,12,15,18-19H,6-8,11,13-14,16-17H2,1-5H3/t18-,19?/m1/s1
InChIKeyMVEHQPLWFZNYBN-MRTLOADZSA-N
MW487.68 g/mol
LogP3.37
Rot. Bonds10

About 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one

7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one (PubChem CID 58144203) has the molecular formula C23H37NO6S2 and a molecular weight of 487.68 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one
PubChem CID58144203
Molecular FormulaC23H37NO6S2
Molecular Weight487.68 g/mol
Exact Mass487.21
IUPAC Name7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one
SMILESCC1CN(S(=O)(=O)c2cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c2)C[C@@H](C)O1
InChIInChI=1S/C23H37NO6S2/c1-18-16-24(17-19(2)30-18)32(28,29)22-12-9-10-20(15-22)14-21(25)11-7-6-8-13-31(26,27)23(3,4)5/h9-10,12,15,18-19H,6-8,11,13-14,16-17H2,1-5H3/t18-,19?/m1/s1
InChIKeyMVEHQPLWFZNYBN-MRTLOADZSA-N
XLogP3.37
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanone
CID 58144465
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744
7-tert-butylsulfonyl-1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dimethylphenyl]heptan-2-one
CID 58144400
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
CID 157367793
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
N-[5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]pentyl]-2-methylpropane-2-sulfonamide
CID 118376644
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 112767043

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one (CID 58144203) is 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one is CC1CN(S(=O)(=O)c2cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c2)C[C@@H](C)O1.
What is the InChIKey of 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one?
The InChIKey is MVEHQPLWFZNYBN-MRTLOADZSA-N. The full InChI is InChI=1S/C23H37NO6S2/c1-18-16-24(17-19(2)30-18)32(28,29)22-12-9-10-20(15-22)14-21(25)11-7-6-8-13-31(26,27)23(3,4)5/h9-10,12,15,18-19H,6-8,11,13-14,16-17H2,1-5H3/t18-,19?/m1/s1.
What are the key properties of 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one?
7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one has a molecular weight of 487.68 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-[3-[(2R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]heptan-2-one is sourced from PubChem (CID 58144203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).