[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate

C23H28N2O7S — CID 42900794

IUPAC[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C23H28N2O7S/c1-16(32-23(27)17-13-19(30-2)15-20(14-17)31-3)22(26)24-18-7-9-21(10-8-18)33(28,29)25-11-5-4-6-12-25/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,24,26)
InChIKeyAHVBFYFWXICGHH-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.06
Rot. Bonds8

About [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate

[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate (PubChem CID 42900794) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
PubChem CID42900794
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C23H28N2O7S/c1-16(32-23(27)17-13-19(30-2)15-20(14-17)31-3)22(26)24-18-7-9-21(10-8-18)33(28,29)25-11-5-4-6-12-25/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,24,26)
InChIKeyAHVBFYFWXICGHH-UHFFFAOYSA-N
XLogP3.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41156755
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2394866
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573802
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4223413
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 25161608

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate (CID 42900794) is [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate?
The InChIKey is AHVBFYFWXICGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-16(32-23(27)17-13-19(30-2)15-20(14-17)31-3)22(26)24-18-7-9-21(10-8-18)33(28,29)25-11-5-4-6-12-25/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,24,26).
What are the key properties of [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate?
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate has a molecular weight of 476.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 42900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).