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

C19H26ClN5O4S — CID 159417417

IUPAC2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
SMILESC.NC(N)=NOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C18H22ClN5O4S.CH4/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;/h1-7,10,24H,8-9,11-12H2,(H,22,25)(H4,20,21,23);1H4
InChIKeyLPIHTHOHXFXFPC-UHFFFAOYSA-N
MW455.97 g/mol
LogP1.78
Rot. Bonds10

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

2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane (PubChem CID 159417417) has the molecular formula C19H26ClN5O4S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane.

Molecular Properties

Compound Name2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
PubChem CID159417417
Molecular FormulaC19H26ClN5O4S
Molecular Weight455.97 g/mol
Exact Mass455.14
IUPAC Name2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
SMILESC.NC(N)=NOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C18H22ClN5O4S.CH4/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;/h1-7,10,24H,8-9,11-12H2,(H,22,25)(H4,20,21,23);1H4
InChIKeyLPIHTHOHXFXFPC-UHFFFAOYSA-N
XLogP1.78
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 51.78
H-Bond Donors ≤ 54
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'}, {'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;2,2,2-trifluoroacetaldehyde
CID 158159915
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
ethyl 2-chloro-5-[(3-chlorophenyl)methylsulfonylamino]benzoate
CID 46770198
N-(3-chloro-4-methoxyphenyl)-1-phenylmethanesulfonamide
CID 6468600
N-[3-(4-anilinoanilino)phenyl]-1-phenylmethanesulfonamide
CID 67859373
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87782379
N-(3-bromo-4-methylphenyl)-1-phenylmethanesulfonamide
CID 55202713
N-[2-(diaminomethylideneamino)oxyethyl]-2-(2-hydroxy-6-methylphenyl)acetamide
CID 91173102

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane?
The IUPAC name of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane (CID 159417417) is 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane.
What is the SMILES notation for 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane?
The canonical SMILES for 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane is C.NC(N)=NOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl.
What is the InChIKey of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane?
The InChIKey is LPIHTHOHXFXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S.CH4/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;/h1-7,10,24H,8-9,11-12H2,(H,22,25)(H4,20,21,23);1H4.
What are the key properties of 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane?
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane has a molecular weight of 455.97 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane is sourced from PubChem (CID 159417417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).