ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C27H31N3O5S — CID 59656535

IUPACethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIInChI=1S/C27H31N3O5S/c1-4-35-26(32)30-17-15-27(3,16-18-30)29-36(33,34)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)20-10-6-5-9-19(20)2/h5-14,29H,4,15-18H2,1-3H3,(H,28,31)
InChIKeyPNCKPGSLYWYCGF-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.69
Rot. Bonds6

About ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 59656535) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID59656535
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nameethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1
InChIInChI=1S/C27H31N3O5S/c1-4-35-26(32)30-17-15-27(3,16-18-30)29-36(33,34)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)20-10-6-5-9-19(20)2/h5-14,29H,4,15-18H2,1-3H3,(H,28,31)
InChIKeyPNCKPGSLYWYCGF-UHFFFAOYSA-N
XLogP4.69
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 59656535) is ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(C)(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is PNCKPGSLYWYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-4-35-26(32)30-17-15-27(3,16-18-30)29-36(33,34)24-14-13-23(21-11-7-8-12-22(21)24)28-25(31)20-10-6-5-9-19(20)2/h5-14,29H,4,15-18H2,1-3H3,(H,28,31).
What are the key properties of ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59656535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).