tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate

C26H29ClN2O5S — CID 91227843

IUPACtert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H29ClN2O5S/c1-26(2,3)34-25(30)29-16-14-19(15-17-29)33-24-13-12-23(21-6-4-5-7-22(21)24)28-35(31,32)20-10-8-18(27)9-11-20/h4-13,19,28H,14-17H2,1-3H3
InChIKeyBSHVDRBLGMAFLH-UHFFFAOYSA-N
MW517.05 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate (PubChem CID 91227843) has the molecular formula C26H29ClN2O5S and a molecular weight of 517.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate
PubChem CID91227843
Molecular FormulaC26H29ClN2O5S
Molecular Weight517.05 g/mol
Exact Mass516.15
IUPAC Nametert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H29ClN2O5S/c1-26(2,3)34-25(30)29-16-14-19(15-17-29)33-24-13-12-23(21-6-4-5-7-22(21)24)28-35(31,32)20-10-8-18(27)9-11-20/h4-13,19,28H,14-17H2,1-3H3
InChIKeyBSHVDRBLGMAFLH-UHFFFAOYSA-N
XLogP6.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate (CID 91227843) is tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate?
The InChIKey is BSHVDRBLGMAFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5S/c1-26(2,3)34-25(30)29-16-14-19(15-17-29)33-24-13-12-23(21-6-4-5-7-22(21)24)28-35(31,32)20-10-8-18(27)9-11-20/h4-13,19,28H,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate has a molecular weight of 517.05 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 91227843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).