butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate

C25H33N3O6S — CID 25346792

IUPACbutyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C25H33N3O6S/c1-4-5-14-33-25(30)20-6-8-21(9-7-20)26-15-24(29)27-22-10-12-23(13-11-22)35(31,32)28-16-18(2)34-19(3)17-28/h6-13,18-19,26H,4-5,14-17H2,1-3H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyWRDQFQNNBVHFNP-OALUTQOASA-N
MW503.62 g/mol
LogP3.49
Rot. Bonds10

About butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate

butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate (PubChem CID 25346792) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
PubChem CID25346792
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Namebutyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C25H33N3O6S/c1-4-5-14-33-25(30)20-6-8-21(9-7-20)26-15-24(29)27-22-10-12-23(13-11-22)35(31,32)28-16-18(2)34-19(3)17-28/h6-13,18-19,26H,4-5,14-17H2,1-3H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyWRDQFQNNBVHFNP-OALUTQOASA-N
XLogP3.49
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
2-(4-bromoanilino)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 43015942
methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904
methyl 2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]acetate
CID 129488504
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
2-(2-bromoanilino)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069205
2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069203
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968359
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate (CID 25346792) is butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate is CCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate?
The InChIKey is WRDQFQNNBVHFNP-OALUTQOASA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-4-5-14-33-25(30)20-6-8-21(9-7-20)26-15-24(29)27-22-10-12-23(13-11-22)35(31,32)28-16-18(2)34-19(3)17-28/h6-13,18-19,26H,4-5,14-17H2,1-3H3,(H,27,29)/t18-,19-/m0/s1.
What are the key properties of butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate?
butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate has a molecular weight of 503.62 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 25346792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).