ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

C26H29N3O5S — CID 10391077

IUPACethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3C)c3ccccc23)CC1
InChIInChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-22(20-9-5-6-10-21(20)24)25(30)27-23-11-7-4-8-18(23)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
InChIKeyLITJWFBBLZHRQM-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.30
Rot. Bonds6

About ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate

ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 10391077) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
PubChem CID10391077
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nameethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3C)c3ccccc23)CC1
InChIInChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-22(20-9-5-6-10-21(20)24)25(30)27-23-11-7-4-8-18(23)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30)
InChIKeyLITJWFBBLZHRQM-UHFFFAOYSA-N
XLogP4.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate (CID 10391077) is ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3C)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is LITJWFBBLZHRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-34-26(31)29-16-14-19(15-17-29)28-35(32,33)24-13-12-22(20-9-5-6-10-21(20)24)25(30)27-23-11-7-4-8-18(23)2/h4-13,19,28H,3,14-17H2,1-2H3,(H,27,30).
What are the key properties of ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 10391077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).