2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde

C20H23ClF3N5O5S — CID 158159915

IUPAC2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESNC(N)=NOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl.O=CC(F)(F)F
InChIInChI=1S/C18H22ClN5O4S.C2HF3O/c19-16-7-6-15(24-29(26,27)12-13-4-2-1-3-5-13)10-14(16)11-17(25)22-8-9-28-23-18(20)21;3-2(4,5)1-6/h1-7,10,24H,8-9,11-12H2,(H,22,25)(H4,20,21,23);1H
InChIKeyFWDJDFLOIOIONS-UHFFFAOYSA-N
MW537.95 g/mol
LogP1.89
Rot. Bonds10

About 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde

2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158159915) has the molecular formula C20H23ClF3N5O5S and a molecular weight of 537.95 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
PubChem CID158159915
Molecular FormulaC20H23ClF3N5O5S
Molecular Weight537.95 g/mol
Exact Mass537.11
IUPAC Name2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
SMILESNC(N)=NOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl.O=CC(F)(F)F
InChIInChI=1S/C18H22ClN5O4S.C2HF3O/c19-16-7-6-15(24-29(26,27)12-13-4-2-1-3-5-13)10-14(16)11-17(25)22-8-9-28-23-18(20)21;3-2(4,5)1-6/h1-7,10,24H,8-9,11-12H2,(H,22,25)(H4,20,21,23);1H
InChIKeyFWDJDFLOIOIONS-UHFFFAOYSA-N
XLogP1.89
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
CID 159417417
CID 158961774
CID 158961774
N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide
CID 142133817
tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 87933764
2-[3-(benzenesulfonamido)phenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 10200467
2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 86760720
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87782379
ethyl 2-chloro-5-[(3-chlorophenyl)methylsulfonylamino]benzoate
CID 46770198
N-(3-chloro-4-methoxyphenyl)-1-phenylmethanesulfonamide
CID 6468600
N-[4-amino-3-(trifluoromethyl)phenyl]-1-phenylmethanesulfonamide
CID 16776379
N-[3-(4-anilinoanilino)phenyl]-1-phenylmethanesulfonamide
CID 67859373
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 22178663

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde (CID 158159915) is 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde is NC(N)=NOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl.O=CC(F)(F)F.
What is the InChIKey of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is FWDJDFLOIOIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S.C2HF3O/c19-16-7-6-15(24-29(26,27)12-13-4-2-1-3-5-13)10-14(16)11-17(25)22-8-9-28-23-18(20)21;3-2(4,5)1-6/h1-7,10,24H,8-9,11-12H2,(H,22,25)(H4,20,21,23);1H.
What are the key properties of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde?
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 537.95 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158159915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).