methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

C20H30N2O5S — CID 43007840

IUPACmethyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCCCCCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1
InChIInChI=1S/C20H30N2O5S/c1-3-4-5-8-13-21-19(23)16-11-14-22(15-12-16)28(25,26)18-10-7-6-9-17(18)20(24)27-2/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3,(H,21,23)
InChIKeyKHMLYPHZJZGHRW-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.57
Rot. Bonds9

About methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 43007840) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID43007840
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Namemethyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCCCCCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1
InChIInChI=1S/C20H30N2O5S/c1-3-4-5-8-13-21-19(23)16-11-14-22(15-12-16)28(25,26)18-10-7-6-9-17(18)20(24)27-2/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3,(H,21,23)
InChIKeyKHMLYPHZJZGHRW-UHFFFAOYSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.57
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

methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
1-(2-fluorophenyl)sulfonyl-N-nonylpiperidine-4-carboxamide
CID 46549939
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
N-hexyl-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 32645883
1-(2,5-dimethoxyphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 113005630
1-(2,4-dimethylphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 27659808
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
methyl 2-[4-[2-(7-cyclopropyl-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 167981071
N-butyl-1-[(2-piperidin-1-yl-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 50928010
1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate (CID 43007840) is methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is CCCCCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is KHMLYPHZJZGHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-3-4-5-8-13-21-19(23)16-11-14-22(15-12-16)28(25,26)18-10-7-6-9-17(18)20(24)27-2/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 410.54 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 43007840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).