2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide

C31H34N6O4S — CID 10218630

IUPAC2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(N=C(N)N)cc1)n1c(CCc2ccccc2)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C31H34N6O4S/c1-22(29(38)34-20-24-12-15-26(16-13-24)35-31(32)33)37-27(17-14-23-8-4-2-5-9-23)18-19-28(30(37)39)36-42(40,41)21-25-10-6-3-7-11-25/h2-13,15-16,18-19,22,36H,14,17,20-21H2,1H3,(H,34,38)(H4,32,33,35)
InChIKeyDHCZPMJMGWPRPA-UHFFFAOYSA-N
MW586.72 g/mol
LogP3.36
Rot. Bonds12

About 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide

2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide (PubChem CID 10218630) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide
PubChem CID10218630
Molecular FormulaC31H34N6O4S
Molecular Weight586.72 g/mol
Exact Mass586.24
IUPAC Name2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(N=C(N)N)cc1)n1c(CCc2ccccc2)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C31H34N6O4S/c1-22(29(38)34-20-24-12-15-26(16-13-24)35-31(32)33)37-27(17-14-23-8-4-2-5-9-23)18-19-28(30(37)39)36-42(40,41)21-25-10-6-3-7-11-25/h2-13,15-16,18-19,22,36H,14,17,20-21H2,1H3,(H,34,38)(H4,32,33,35)
InChIKeyDHCZPMJMGWPRPA-UHFFFAOYSA-N
XLogP3.36
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide
CID 102154493
3-(diaminomethylideneamino)oxy-2-[6-methyl-3-(naphthalen-2-ylmethylsulfonylamino)-2-oxo-1-pyridinyl]butanamide;2,2,2-trifluoroacetic acid
CID 22178603
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
2-(2-phenylethyl)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 52541663
2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride
CID 25051796
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
CID 46305355
(2S)-2-[3-[(4-iodophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]propanoic acid
CID 58936521
(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide
CID 87781014
(2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide
CID 11752233
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide (CID 10218630) is 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(N=C(N)N)cc1)n1c(CCc2ccccc2)ccc(NS(=O)(=O)Cc2ccccc2)c1=O.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide?
The InChIKey is DHCZPMJMGWPRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-22(29(38)34-20-24-12-15-26(16-13-24)35-31(32)33)37-27(17-14-23-8-4-2-5-9-23)18-19-28(30(37)39)36-42(40,41)21-25-10-6-3-7-11-25/h2-13,15-16,18-19,22,36H,14,17,20-21H2,1H3,(H,34,38)(H4,32,33,35).
What are the key properties of 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide?
2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide has a molecular weight of 586.72 g/mol, XLogP of 3.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2-oxo-6-(2-phenylethyl)-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]propanamide is sourced from PubChem (CID 10218630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).