(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate

C16H22ClNO4S — CID 6473305

IUPAC(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO4S/c1-2-3-12-23(20,21)18-10-8-13(9-11-18)16(19)22-15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3
InChIKeyVBIGBSQETABHNR-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.09
Rot. Bonds6

About (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate

(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate (PubChem CID 6473305) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
PubChem CID6473305
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO4S/c1-2-3-12-23(20,21)18-10-8-13(9-11-18)16(19)22-15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3
InChIKeyVBIGBSQETABHNR-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-butylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 55887149
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 32759546
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
CID 108568862
(4-chlorophenyl) 4-(1-methyl-1-pentylsilinan-4-yl)cyclohexane-1-carboxylate
CID 139687401
[2-(4-methylanilino)-2-oxoethyl] 1-butylsulfonylpiperidine-4-carboxylate
CID 55785196
(4-chlorophenyl) 4-(1-propylsilinan-4-yl)cyclohexane-1-carboxylate
CID 154421083
1-butylsulfonyl-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55767227
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
1-butylsulfonyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxamide
CID 55778343
1-butylsulfonyl-N-(3-chloro-2,6-diethylphenyl)piperidine-4-carboxamide
CID 55770352
1-butylsulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007487

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate (CID 6473305) is (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate is CCCCS(=O)(=O)N1CCC(C(=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate?
The InChIKey is VBIGBSQETABHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-2-3-12-23(20,21)18-10-8-13(9-11-18)16(19)22-15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate?
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate has a molecular weight of 359.88 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6473305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).