CID 158961774

C20H36FN5O4S — CID 158961774

IUPAC—
SMILESC.Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1CC(=O)NCCON=C(N)N.[3H]F.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H25N5O4S.CH4.FH.3H2/c1-14-7-8-17(24-29(26,27)13-15-5-3-2-4-6-15)11-16(14)12-18(25)22-9-10-28-23-19(20)21;;;;;/h2-8,11,24H,9-10,12-13H2,1H3,(H,22,25)(H4,20,21,23);1H4;4*1H/i/hT
InChIKeyJMSDDFBKJUMHSF-MNYXATJNSA-N
MW463.61 g/mol
LogP2.33
Rot. Bonds10

About CID 158961774

CID 158961774 (PubChem CID 158961774) has the molecular formula C20H36FN5O4S and a molecular weight of 463.61 g/mol.

Molecular Properties

Compound NameCID 158961774
PubChem CID158961774
Molecular FormulaC20H36FN5O4S
Molecular Weight463.61 g/mol
Exact Mass463.26
IUPAC Name—
SMILESC.Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1CC(=O)NCCON=C(N)N.[3H]F.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H25N5O4S.CH4.FH.3H2/c1-14-7-8-17(24-29(26,27)13-15-5-3-2-4-6-15)11-16(14)12-18(25)22-9-10-28-23-19(20)21;;;;;/h2-8,11,24H,9-10,12-13H2,1H3,(H,22,25)(H4,20,21,23);1H4;4*1H/i/hT
InChIKeyJMSDDFBKJUMHSF-MNYXATJNSA-N
XLogP2.33
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.33
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;methane
CID 159417417
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 158159915
2-[3-(benzenesulfonamido)phenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 10200467
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-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 86760720
N-(3-bromo-4-methylphenyl)-1-phenylmethanesulfonamide
CID 55202713
N-[2-(diaminomethylideneamino)oxyethyl]-2-(2-hydroxy-6-methylphenyl)acetamide
CID 91173102
N-(4-methoxy-3-methylphenyl)-1-phenylmethanesulfonamide
CID 110776446
N-[2-(diaminomethylideneamino)oxyethyl]-2-[4-methyl-6-oxo-1-(2-phenylethylamino)-2,3-dihydropyridin-5-yl]acetamide
CID 87870995
5-(benzylsulfonylamino)-N,N,2-trimethylbenzenesulfonamide
CID 8513731
2-[4-(benzylsulfonylamino)phenyl]-2-hydroxyacetamide
CID 89464651

Frequently Asked Questions

What is the IUPAC name of CID 158961774?
The IUPAC name of CID 158961774 (CID 158961774) is not available.
What is the SMILES notation for CID 158961774?
The canonical SMILES for CID 158961774 is C.Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1CC(=O)NCCON=C(N)N.[3H]F.[H][H].[H][H].[H][H].
What is the InChIKey of CID 158961774?
The InChIKey is JMSDDFBKJUMHSF-MNYXATJNSA-N. The full InChI is InChI=1S/C19H25N5O4S.CH4.FH.3H2/c1-14-7-8-17(24-29(26,27)13-15-5-3-2-4-6-15)11-16(14)12-18(25)22-9-10-28-23-19(20)21;;;;;/h2-8,11,24H,9-10,12-13H2,1H3,(H,22,25)(H4,20,21,23);1H4;4*1H/i/hT.
What are the key properties of CID 158961774?
CID 158961774 has a molecular weight of 463.61 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158961774 is sourced from PubChem (CID 158961774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).