methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate

C19H20ClNO4S — CID 18174378

IUPACmethyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3
InChIKeyIFWDICDPMVHTPU-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.31
Rot. Bonds4

About methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate

methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate (PubChem CID 18174378) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate
PubChem CID18174378
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Namemethyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccccc2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3
InChIKeyIFWDICDPMVHTPU-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate (CID 18174378) is methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccccc2)CCC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate?
The InChIKey is IFWDICDPMVHTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-25-19(22)18-13-21(26(23,24)16-5-3-2-4-6-16)12-11-17(18)14-7-9-15(20)10-8-14/h2-10,17-18H,11-13H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate?
methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-4-(4-chlorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 18174378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).