N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride

C39H47ClN4O6S — CID 69332756

IUPACN-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
SMILESCCN(CC)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccc3c(c2)OCCO3)C(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C39H46N4O6S.ClH/c1-3-42(4-2)27-29-13-11-28(12-14-29)23-35(39(45)43-19-7-8-20-43)40-38(44)26-34(32-16-18-36-37(25-32)49-22-21-48-36)41-50(46,47)33-17-15-30-9-5-6-10-31(30)24-33;/h5-6,9-18,24-25,34-35,41H,3-4,7-8,19-23,26-27H2,1-2H3,(H,40,44);1H
InChIKeyMYBARFKPZBHRHO-UHFFFAOYSA-N
MW735.35 g/mol
LogP5.63
Rot. Bonds14

About N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride

N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride (PubChem CID 69332756) has the molecular formula C39H47ClN4O6S and a molecular weight of 735.35 g/mol. Its IUPAC name is N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
PubChem CID69332756
Molecular FormulaC39H47ClN4O6S
Molecular Weight735.35 g/mol
Exact Mass734.29
IUPAC NameN-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
SMILESCCN(CC)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccc3c(c2)OCCO3)C(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C39H46N4O6S.ClH/c1-3-42(4-2)27-29-13-11-28(12-14-29)23-35(39(45)43-19-7-8-20-43)40-38(44)26-34(32-16-18-36-37(25-32)49-22-21-48-36)41-50(46,47)33-17-15-30-9-5-6-10-31(30)24-33;/h5-6,9-18,24-25,34-35,41H,3-4,7-8,19-23,26-27H2,1-2H3,(H,40,44);1H
InChIKeyMYBARFKPZBHRHO-UHFFFAOYSA-N
XLogP5.63
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.35
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[4-[[ethyl(methyl)amino]methyl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 21070335
3-[4-[[ethyl(methyl)amino]methyl]phenyl]-2-[[3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 21070302
2-[[3-(1,3-benzodioxol-5-yl)-3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]-3-[4-[[cyclopentyl(ethyl)amino]methyl]phenyl]-N-propan-2-ylbutanamide
CID 90889155
2-[[3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[tert-butyl(ethyl)amino]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
CID 21070197
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoyl]piperidine-3-carboxamide
CID 45356107
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68927003
N-[1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]propan-2-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 20701112
(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-1-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 59985621

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
The IUPAC name of N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride (CID 69332756) is N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
The canonical SMILES for N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride is CCN(CC)Cc1ccc(CC(NC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)c2ccc3c(c2)OCCO3)C(=O)N2CCCC2)cc1.Cl.
What is the InChIKey of N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
The InChIKey is MYBARFKPZBHRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O6S.ClH/c1-3-42(4-2)27-29-13-11-28(12-14-29)23-35(39(45)43-19-7-8-20-43)40-38(44)26-34(32-16-18-36-37(25-32)49-22-21-48-36)41-50(46,47)33-17-15-30-9-5-6-10-31(30)24-33;/h5-6,9-18,24-25,34-35,41H,3-4,7-8,19-23,26-27H2,1-2H3,(H,40,44);1H.
What are the key properties of N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride has a molecular weight of 735.35 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(diethylaminomethyl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride is sourced from PubChem (CID 69332756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).