[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C27H35N3O6S — CID 4317954

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)N(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-21(2)30(22-9-5-3-6-10-22)26(31)20-36-27(32)24-19-23(37(33,34)29-13-7-4-8-14-29)11-12-25(24)28-15-17-35-18-16-28/h3,5-6,9-12,19,21H,4,7-8,13-18,20H2,1-2H3
InChIKeyCWADZQCEOGHIHO-UHFFFAOYSA-N
MW529.66 g/mol
LogP3.30
Rot. Bonds8

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4317954) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4317954
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)N(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-21(2)30(22-9-5-3-6-10-22)26(31)20-36-27(32)24-19-23(37(33,34)29-13-7-4-8-14-29)11-12-25(24)28-15-17-35-18-16-28/h3,5-6,9-12,19,21H,4,7-8,13-18,20H2,1-2H3
InChIKeyCWADZQCEOGHIHO-UHFFFAOYSA-N
XLogP3.30
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983796
benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
2-ethoxyethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55355273
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 55325716
(3-carbamoylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55640864
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 8765391
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16543806
[2-(2,6-dichloroanilino)-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 4211153
(2,5-dimethylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 16543802
2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 2433198
N,N-diethyl-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 55335115

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 4317954) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is CC(C)N(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is CWADZQCEOGHIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-21(2)30(22-9-5-3-6-10-22)26(31)20-36-27(32)24-19-23(37(33,34)29-13-7-4-8-14-29)11-12-25(24)28-15-17-35-18-16-28/h3,5-6,9-12,19,21H,4,7-8,13-18,20H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 529.66 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4317954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).