ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate

C19H29N3O4S — CID 113074705

IUPACethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3C)CC2)CC1
InChIInChI=1S/C19H29N3O4S/c1-3-26-19(23)21-10-8-17(9-11-21)20-12-14-22(15-13-20)27(24,25)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
InChIKeySICYIGMWCPJSHP-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.92
Rot. Bonds4

About ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 113074705) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
PubChem CID113074705
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nameethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3C)CC2)CC1
InChIInChI=1S/C19H29N3O4S/c1-3-26-19(23)21-10-8-17(9-11-21)20-12-14-22(15-13-20)27(24,25)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3
InChIKeySICYIGMWCPJSHP-UHFFFAOYSA-N
XLogP1.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
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1-(2-methylphenyl)sulfonylaziridine
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ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
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ethyl 5-tert-butyl-1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazole-3-carboxylate
CID 46097691
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
2-(4-cyclopropylpiperazin-1-yl)sulfonylphenol
CID 81241270
ethyl 4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074667
phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799321
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate (CID 113074705) is ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is SICYIGMWCPJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-26-19(23)21-10-8-17(9-11-21)20-12-14-22(15-13-20)27(24,25)18-7-5-4-6-16(18)2/h4-7,17H,3,8-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 113074705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).