naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C22H20ClNO4S — CID 2370556

IUPACnaphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H20ClNO4S/c23-20-12-11-17(29(26,27)24-13-4-1-5-14-24)15-19(20)22(25)28-21-10-6-8-16-7-2-3-9-18(16)21/h2-3,6-12,15H,1,4-5,13-14H2
InChIKeyPCHMUFCWEXMIDG-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.89
Rot. Bonds4

About naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate

naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2370556) has the molecular formula C22H20ClNO4S and a molecular weight of 429.93 g/mol. Its IUPAC name is naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2370556
Molecular FormulaC22H20ClNO4S
Molecular Weight429.93 g/mol
Exact Mass429.08
IUPAC Namenaphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C22H20ClNO4S/c23-20-12-11-17(29(26,27)24-13-4-1-5-14-24)15-19(20)22(25)28-21-10-6-8-16-7-2-3-9-18(16)21/h2-3,6-12,15H,1,4-5,13-14H2
InChIKeyPCHMUFCWEXMIDG-UHFFFAOYSA-N
XLogP4.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.89
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

(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2339639
2-phenylethyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 1124170
(2,3,6-trimethylphenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16546311
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
(2-bromophenyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 1127061
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2370556) is naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(Oc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PCHMUFCWEXMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4S/c23-20-12-11-17(29(26,27)24-13-4-1-5-14-24)15-19(20)22(25)28-21-10-6-8-16-7-2-3-9-18(16)21/h2-3,6-12,15H,1,4-5,13-14H2.
What are the key properties of naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 429.93 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2370556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).