methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate

C19H29N3O5S — CID 9356817

IUPACmethyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C19H29N3O5S/c1-13(2)21-28(25,26)17-7-5-16(6-8-17)20-18(23)14(3)22-11-9-15(10-12-22)19(24)27-4/h5-8,13-15,21H,9-12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyRXSHLIXBPUVNKO-AWEZNQCLSA-N
MW411.52 g/mol
LogP1.59
Rot. Bonds7

About methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate

methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate (PubChem CID 9356817) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate
PubChem CID9356817
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namemethyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIInChI=1S/C19H29N3O5S/c1-13(2)21-28(25,26)17-7-5-16(6-8-17)20-18(23)14(3)22-11-9-15(10-12-22)19(24)27-4/h5-8,13-15,21H,9-12H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyRXSHLIXBPUVNKO-AWEZNQCLSA-N
XLogP1.59
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(4-acetylpiperazin-1-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356723
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 11939371
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 7863711
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 8020238
methyl 1-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8741714
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55498702
N-(4-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 42927379
methyl 1-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 41075173
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55850324
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 16781124
(2S)-2-[4-(methanesulfonamido)piperidin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 41331851
1-(1-anilino-1-oxopropan-2-yl)-N-phenylpiperidine-4-carboxamide
CID 46615473

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate (CID 9356817) is methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate?
The InChIKey is RXSHLIXBPUVNKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-13(2)21-28(25,26)17-7-5-16(6-8-17)20-18(23)14(3)22-11-9-15(10-12-22)19(24)27-4/h5-8,13-15,21H,9-12H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate?
methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 9356817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).