butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate

C18H26N2O5S — CID 45372259

IUPACbutyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-4-13-25-18(22)15-5-7-16(8-6-15)19-17(21)14-9-11-20(12-10-14)26(2,23)24/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyYLVBCIZRSICOJL-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.25
Rot. Bonds7

About butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate

butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate (PubChem CID 45372259) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
PubChem CID45372259
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Namebutyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C18H26N2O5S/c1-3-4-13-25-18(22)15-5-7-16(8-6-15)19-17(21)14-9-11-20(12-10-14)26(2,23)24/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21)
InChIKeyYLVBCIZRSICOJL-UHFFFAOYSA-N
XLogP2.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16909723
butyl 4-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]benzoate
CID 38101943
butyl 4-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 55884295
butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609345
butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16910206
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
1-methylsulfonyl-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1082619
(1S,6S)-6-[(4-butoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 7111802
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate (CID 45372259) is butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate?
The InChIKey is YLVBCIZRSICOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-4-13-25-18(22)15-5-7-16(8-6-15)19-17(21)14-9-11-20(12-10-14)26(2,23)24/h5-8,14H,3-4,9-13H2,1-2H3,(H,19,21).
What are the key properties of butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate?
butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate has a molecular weight of 382.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 45372259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).