[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate

C23H23N3O7S — CID 76842188

IUPAC[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
SMILESC#Cc1ccc(NC(=O)OC(CS(C)(=O)=O)C(=O)Nc2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C23H23N3O7S/c1-3-16-4-6-18(7-5-16)25-23(29)33-20(15-34(2,30)31)22(28)24-17-8-10-19(11-9-17)26-12-13-32-14-21(26)27/h1,4-11,20H,12-15H2,2H3,(H,24,28)(H,25,29)
InChIKeyWJNIYUSICIRCSV-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.63
Rot. Bonds7

About [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate

[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate (PubChem CID 76842188) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate.

Molecular Properties

Compound Name[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
PubChem CID76842188
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
SMILESC#Cc1ccc(NC(=O)OC(CS(C)(=O)=O)C(=O)Nc2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C23H23N3O7S/c1-3-16-4-6-18(7-5-16)25-23(29)33-20(15-34(2,30)31)22(28)24-17-8-10-19(11-9-17)26-12-13-32-14-21(26)27/h1,4-11,20H,12-15H2,2H3,(H,24,28)(H,25,29)
InChIKeyWJNIYUSICIRCSV-UHFFFAOYSA-N
XLogP1.63
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079
methyl-methylidene-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyloxymethyl]phosphanium
CID 123669278
(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 10253222
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869078
N-[4-[[4-(3-oxomorpholin-4-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 110363646
2-amino-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 69444352
N-(4-ethoxyphenyl)-4-(3-oxomorpholin-4-yl)benzenesulfonamide
CID 110372508
4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
CID 90846289
1-(4-methylphenyl)sulfonyl-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363597
4-[4-(propan-2-ylamino)phenyl]morpholin-3-one
CID 70327069

Frequently Asked Questions

What is the IUPAC name of [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate?
The IUPAC name of [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate (CID 76842188) is [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate.
What is the SMILES notation for [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate?
The canonical SMILES for [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate is C#Cc1ccc(NC(=O)OC(CS(C)(=O)=O)C(=O)Nc2ccc(N3CCOCC3=O)cc2)cc1.
What is the InChIKey of [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate?
The InChIKey is WJNIYUSICIRCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-3-16-4-6-18(7-5-16)25-23(29)33-20(15-34(2,30)31)22(28)24-17-8-10-19(11-9-17)26-12-13-32-14-21(26)27/h1,4-11,20H,12-15H2,2H3,(H,24,28)(H,25,29).
What are the key properties of [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate?
[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate has a molecular weight of 485.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate is sourced from PubChem (CID 76842188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).