2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine

C25H38N6O3S — CID 10074781

IUPAC2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1
InChIInChI=1S/C25H38N6O3S/c1-4-27-25(26)28-16-10-13-21(24(32)31-17-6-5-7-18-31)29-35(33,34)23-15-9-11-19-20(23)12-8-14-22(19)30(2)3/h8-9,11-12,14-15,21,29H,4-7,10,13,16-18H2,1-3H3,(H3,26,27,28)
InChIKeySKIQSXUMPVXFMD-UHFFFAOYSA-N
MW502.69 g/mol
LogP2.27
Rot. Bonds10

About 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine

2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine (PubChem CID 10074781) has the molecular formula C25H38N6O3S and a molecular weight of 502.69 g/mol. Its IUPAC name is 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine
PubChem CID10074781
Molecular FormulaC25H38N6O3S
Molecular Weight502.69 g/mol
Exact Mass502.27
IUPAC Name2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1
InChIInChI=1S/C25H38N6O3S/c1-4-27-25(26)28-16-10-13-21(24(32)31-17-6-5-7-18-31)29-35(33,34)23-15-9-11-19-20(23)12-8-14-22(19)30(2)3/h8-9,11-12,14-15,21,29H,4-7,10,13,16-18H2,1-3H3,(H3,26,27,28)
InChIKeySKIQSXUMPVXFMD-UHFFFAOYSA-N
XLogP2.27
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
CID 54418264
cyclohexanamine;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octanoic acid
CID 71308737
(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11456681
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide
CID 155162183
2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
CID 10599067
N-(1-oxo-4-phenyl-1-piperidin-1-ylbutan-2-yl)naphthalene-1-sulfonamide
CID 58504910
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanamide
CID 102509107
N-[3-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 19688491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine?
The IUPAC name of 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine (CID 10074781) is 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine.
What is the SMILES notation for 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine?
The canonical SMILES for 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine is CCN/C(N)=N/CCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1.
What is the InChIKey of 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine?
The InChIKey is SKIQSXUMPVXFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3S/c1-4-27-25(26)28-16-10-13-21(24(32)31-17-6-5-7-18-31)29-35(33,34)23-15-9-11-19-20(23)12-8-14-22(19)30(2)3/h8-9,11-12,14-15,21,29H,4-7,10,13,16-18H2,1-3H3,(H3,26,27,28).
What are the key properties of 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine?
2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine has a molecular weight of 502.69 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine is sourced from PubChem (CID 10074781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).