N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride

C20H34ClN5O4S — CID 139413748

IUPACN-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride
SMILESCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)C(=O)NCCCN=C(N)N.Cl
InChIInChI=1S/C20H33N5O4S.ClH/c1-2-3-4-5-6-9-15-30(28,29)25-17-12-8-7-11-16(17)18(26)19(27)23-13-10-14-24-20(21)22;/h7-8,11-12,25H,2-6,9-10,13-15H2,1H3,(H,23,27)(H4,21,22,24);1H
InChIKeyLPEGQFRLTMSVHH-UHFFFAOYSA-N
MW476.04 g/mol
LogP2.17
Rot. Bonds15

About N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride

N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride (PubChem CID 139413748) has the molecular formula C20H34ClN5O4S and a molecular weight of 476.04 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride
PubChem CID139413748
Molecular FormulaC20H34ClN5O4S
Molecular Weight476.04 g/mol
Exact Mass475.20
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride
SMILESCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)C(=O)NCCCN=C(N)N.Cl
InChIInChI=1S/C20H33N5O4S.ClH/c1-2-3-4-5-6-9-15-30(28,29)25-17-12-8-7-11-16(17)18(26)19(27)23-13-10-14-24-20(21)22;/h7-8,11-12,25H,2-6,9-10,13-15H2,1H3,(H,23,27)(H4,21,22,24);1H
InChIKeyLPEGQFRLTMSVHH-UHFFFAOYSA-N
XLogP2.17
TPSA156.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 17376030
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CID 70579694
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propane-1-sulfonamide
CID 24693382
N-[2-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 113093433
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(propylsulfonylamino)benzamide;hydrochloride
CID 119652704
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
2-(2-acetamidophenyl)-2-oxo-N-propylacetamide
CID 21232282
N-(2-aminophenyl)butane-1-sulfonamide
CID 16771337
N-(2-amino-2-ethylbutyl)-2-(propylsulfonylamino)benzamide
CID 119639934
[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740464

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride (CID 139413748) is N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride is CCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)C(=O)NCCCN=C(N)N.Cl.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride?
The InChIKey is LPEGQFRLTMSVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4S.ClH/c1-2-3-4-5-6-9-15-30(28,29)25-17-12-8-7-11-16(17)18(26)19(27)23-13-10-14-24-20(21)22;/h7-8,11-12,25H,2-6,9-10,13-15H2,1H3,(H,23,27)(H4,21,22,24);1H.
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride?
N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride has a molecular weight of 476.04 g/mol, XLogP of 2.17, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-2-[2-(octylsulfonylamino)phenyl]-2-oxoacetamide;hydrochloride is sourced from PubChem (CID 139413748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).