benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride

C30H32ClN3O4S — CID 164616075

IUPACbenzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1
InChIInChI=1S/C30H31N3O4S.ClH/c34-30(37-22-24-11-5-2-6-12-24)33-19-17-25(18-20-33)32-28-15-7-14-27-26(28)13-8-16-29(27)38(35,36)31-21-23-9-3-1-4-10-23;/h1-16,25,31-32H,17-22H2;1H
InChIKeyOFUOYSGDRQQVST-UHFFFAOYSA-N
MW566.12 g/mol
LogP5.95
Rot. Bonds8

About benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride

benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride (PubChem CID 164616075) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride
PubChem CID164616075
Molecular FormulaC30H32ClN3O4S
Molecular Weight566.12 g/mol
Exact Mass565.18
IUPAC Namebenzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1
InChIInChI=1S/C30H31N3O4S.ClH/c34-30(37-22-24-11-5-2-6-12-24)33-19-17-25(18-20-33)32-28-15-7-14-27-26(28)13-8-16-29(27)38(35,36)31-21-23-9-3-1-4-10-23;/h1-16,25,31-32H,17-22H2;1H
InChIKeyOFUOYSGDRQQVST-UHFFFAOYSA-N
XLogP5.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride (CID 164616075) is benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.
What is the InChIKey of benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride?
The InChIKey is OFUOYSGDRQQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S.ClH/c34-30(37-22-24-11-5-2-6-12-24)33-19-17-25(18-20-33)32-28-15-7-14-27-26(28)13-8-16-29(27)38(35,36)31-21-23-9-3-1-4-10-23;/h1-16,25,31-32H,17-22H2;1H.
What are the key properties of benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride?
benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride has a molecular weight of 566.12 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(benzylsulfamoyl)naphthalen-1-yl]amino]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 164616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).