(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

C19H20ClNO4S — CID 18281212

IUPAC(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO4S/c20-16-11-9-15(10-12-16)14-25-19(22)18-8-4-5-13-21(18)26(23,24)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeySDIIRDSDSSQSLN-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.63
Rot. Bonds5

About (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 18281212) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID18281212
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO4S/c20-16-11-9-15(10-12-16)14-25-19(22)18-8-4-5-13-21(18)26(23,24)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeySDIIRDSDSSQSLN-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 24677878
(2-chloroquinolin-3-yl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43026030
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
1,3-benzothiazol-2-ylmethyl (2R)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 40618126
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 18281212) is (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is O=C(OCc1ccc(Cl)cc1)C1CCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is SDIIRDSDSSQSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c20-16-11-9-15(10-12-16)14-25-19(22)18-8-4-5-13-21(18)26(23,24)17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-14H2.
What are the key properties of (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 18281212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).