benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride

C33H44ClN3O5S — CID 18407156

IUPACbenzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
SMILESCOCCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C33H43N3O5S.ClH/c1-34(42(38,39)32-16-10-5-11-17-32)26-30(29-14-8-4-9-15-29)18-21-35-22-19-31(20-23-35)36(24-25-40-2)33(37)41-27-28-12-6-3-7-13-28;/h3-17,30-31H,18-27H2,1-2H3;1H
InChIKeyAJNVIMYMVDKYGC-UHFFFAOYSA-N
MW630.25 g/mol
LogP5.65
Rot. Bonds14

About benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride (PubChem CID 18407156) has the molecular formula C33H44ClN3O5S and a molecular weight of 630.25 g/mol. Its IUPAC name is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
PubChem CID18407156
Molecular FormulaC33H44ClN3O5S
Molecular Weight630.25 g/mol
Exact Mass629.27
IUPAC Namebenzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride
SMILESCOCCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C33H43N3O5S.ClH/c1-34(42(38,39)32-16-10-5-11-17-32)26-30(29-14-8-4-9-15-29)18-21-35-22-19-31(20-23-35)36(24-25-40-2)33(37)41-27-28-12-6-3-7-13-28;/h3-17,30-31H,18-27H2,1-2H3;1H
InChIKeyAJNVIMYMVDKYGC-UHFFFAOYSA-N
XLogP5.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.25
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride (CID 18407156) is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride is COCCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
The InChIKey is AJNVIMYMVDKYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S.ClH/c1-34(42(38,39)32-16-10-5-11-17-32)26-30(29-14-8-4-9-15-29)18-21-35-22-19-31(20-23-35)36(24-25-40-2)33(37)41-27-28-12-6-3-7-13-28;/h3-17,30-31H,18-27H2,1-2H3;1H.
What are the key properties of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride?
benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride has a molecular weight of 630.25 g/mol, XLogP of 5.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-(2-methoxyethyl)carbamate;hydrochloride is sourced from PubChem (CID 18407156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).