methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate

C27H43N3O6S — CID 167357076

IUPACmethyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate
SMILESCCCCCCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2)C[C@H]1C(=O)NCCCCCC
InChIInChI=1S/C27H43N3O6S/c1-4-6-8-10-11-16-25(31)30-19-18-29(21-24(30)26(32)28-17-12-9-7-5-2)37(34,35)23-15-13-14-22(20-23)27(33)36-3/h13-15,20,24H,4-12,16-19,21H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyINSMOZIZZJCQEF-DEOSSOPVSA-N
MW537.72 g/mol
LogP3.73
Rot. Bonds15

About methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate

methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate (PubChem CID 167357076) has the molecular formula C27H43N3O6S and a molecular weight of 537.72 g/mol. Its IUPAC name is methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate
PubChem CID167357076
Molecular FormulaC27H43N3O6S
Molecular Weight537.72 g/mol
Exact Mass537.29
IUPAC Namemethyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate
SMILESCCCCCCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2)C[C@H]1C(=O)NCCCCCC
InChIInChI=1S/C27H43N3O6S/c1-4-6-8-10-11-16-25(31)30-19-18-29(21-24(30)26(32)28-17-12-9-7-5-2)37(34,35)23-15-13-14-22(20-23)27(33)36-3/h13-15,20,24H,4-12,16-19,21H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyINSMOZIZZJCQEF-DEOSSOPVSA-N
XLogP3.73
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
N-(3-butoxypropyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46799032
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
4-[4-(3-butanoylpyrrolidine-1-carbonyl)benzoyl]-N-butyl-1-octanoylpiperazine-2-carboxamide
CID 166871839
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55407954
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-pentylbenzamide
CID 109065051
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate (CID 167357076) is methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate is CCCCCCCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2)C[C@H]1C(=O)NCCCCCC.
What is the InChIKey of methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate?
The InChIKey is INSMOZIZZJCQEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H43N3O6S/c1-4-6-8-10-11-16-25(31)30-19-18-29(21-24(30)26(32)28-17-12-9-7-5-2)37(34,35)23-15-13-14-22(20-23)27(33)36-3/h13-15,20,24H,4-12,16-19,21H2,1-3H3,(H,28,32)/t24-/m0/s1.
What are the key properties of methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate?
methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate has a molecular weight of 537.72 g/mol, XLogP of 3.73, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S)-3-(hexylcarbamoyl)-4-octanoylpiperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 167357076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).