tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate

C27H37N3O4S — CID 142919352

IUPACtert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)c2ccc(NC(=O)C3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C27H37N3O4S/c1-27(2,3)34-26(32)30-17-15-20(16-18-30)29-35(33)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)19-9-5-4-6-10-19/h7-8,11-14,19-20,29H,4-6,9-10,15-18H2,1-3H3,(H,28,31)
InChIKeyHVFNKDGCTDTDMA-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate (PubChem CID 142919352) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate
PubChem CID142919352
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Nametert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)c2ccc(NC(=O)C3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C27H37N3O4S/c1-27(2,3)34-26(32)30-17-15-20(16-18-30)29-35(33)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)19-9-5-4-6-10-19/h7-8,11-14,19-20,29H,4-6,9-10,15-18H2,1-3H3,(H,28,31)
InChIKeyHVFNKDGCTDTDMA-UHFFFAOYSA-N
XLogP5.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate (CID 142919352) is tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)c2ccc(NC(=O)C3CCCCC3)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate?
The InChIKey is HVFNKDGCTDTDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-27(2,3)34-26(32)30-17-15-20(16-18-30)29-35(33)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)19-9-5-4-6-10-19/h7-8,11-14,19-20,29H,4-6,9-10,15-18H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate has a molecular weight of 499.68 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142919352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).