CID 158639746

C19H28ClFN6O5S — CID 158639746

IUPAC—
SMILESC.Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(C)n(CC(=O)NCCON=C(N)N)c1=O.[3H]F
InChIInChI=1S/C18H23ClN6O5S.CH4.FH/c1-11-6-7-14(24-31(28,29)15-5-3-4-13(19)12(15)2)17(27)25(11)10-16(26)22-8-9-30-23-18(20)21;;/h3-7,24H,8-10H2,1-2H3,(H,22,26)(H4,20,21,23);1H4;1H/i/hT
InChIKeyIAFPYAZDBBYFQI-MNYXATJNSA-N
MW509.00 g/mol
LogP1.03
Rot. Bonds9

About CID 158639746

CID 158639746 (PubChem CID 158639746) has the molecular formula C19H28ClFN6O5S and a molecular weight of 509.00 g/mol.

Molecular Properties

Compound NameCID 158639746
PubChem CID158639746
Molecular FormulaC19H28ClFN6O5S
Molecular Weight509.00 g/mol
Exact Mass508.16
IUPAC Name—
SMILESC.Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(C)n(CC(=O)NCCON=C(N)N)c1=O.[3H]F
InChIInChI=1S/C18H23ClN6O5S.CH4.FH/c1-11-6-7-14(24-31(28,29)15-5-3-4-13(19)12(15)2)17(27)25(11)10-16(26)22-8-9-30-23-18(20)21;;/h3-7,24H,8-10H2,1-2H3,(H,22,26)(H4,20,21,23);1H4;1H/i/hT
InChIKeyIAFPYAZDBBYFQI-MNYXATJNSA-N
XLogP1.03
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(2-methylsulfonylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 22178705
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 15458228
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-(isoquinolin-5-ylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 12044284
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 15887336
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylquinolin-8-yl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22949241
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 22178663
2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 59903109
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 22949230
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87781778
2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 87781600
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87888105
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2,4-dichlorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87782379

Frequently Asked Questions

What is the IUPAC name of CID 158639746?
The IUPAC name of CID 158639746 (CID 158639746) is not available.
What is the SMILES notation for CID 158639746?
The canonical SMILES for CID 158639746 is C.Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(C)n(CC(=O)NCCON=C(N)N)c1=O.[3H]F.
What is the InChIKey of CID 158639746?
The InChIKey is IAFPYAZDBBYFQI-MNYXATJNSA-N. The full InChI is InChI=1S/C18H23ClN6O5S.CH4.FH/c1-11-6-7-14(24-31(28,29)15-5-3-4-13(19)12(15)2)17(27)25(11)10-16(26)22-8-9-30-23-18(20)21;;/h3-7,24H,8-10H2,1-2H3,(H,22,26)(H4,20,21,23);1H4;1H/i/hT.
What are the key properties of CID 158639746?
CID 158639746 has a molecular weight of 509.00 g/mol, XLogP of 1.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158639746 is sourced from PubChem (CID 158639746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).