[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C23H28N2O5S — CID 2573802

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIInChI=1S/C23H28N2O5S/c1-16-7-10-19(11-8-16)24-22(26)18(3)30-23(27)21-15-20(12-9-17(21)2)31(28,29)25-13-5-4-6-14-25/h7-12,15,18H,4-6,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyQCZCTBDRMONELU-SFHVURJKSA-N
MW444.55 g/mol
LogP3.66
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2573802) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2573802
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1
InChIInChI=1S/C23H28N2O5S/c1-16-7-10-19(11-8-16)24-22(26)18(3)30-23(27)21-15-20(12-9-17(21)2)31(28,29)25-13-5-4-6-14-25/h7-12,15,18H,4-6,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyQCZCTBDRMONELU-SFHVURJKSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573922
2-(2,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4944790
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoate
CID 2357635
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55421315
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 30387596
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7448765

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2573802) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QCZCTBDRMONELU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-16-7-10-19(11-8-16)24-22(26)18(3)30-23(27)21-15-20(12-9-17(21)2)31(28,29)25-13-5-4-6-14-25/h7-12,15,18H,4-6,13-14H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 444.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2573802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).