[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate

C30H31N5O7S2 — CID 139936938

IUPAC[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(Cc2ccc(C=NN)cc2)C(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H31N5O7S2/c1-22-8-15-27(16-9-22)44(40,41)42-35(19-25-13-11-24(12-14-25)18-32-31)29(36)20-34-23(2)10-17-28(30(34)37)33-43(38,39)21-26-6-4-3-5-7-26/h3-18,33H,19-21,31H2,1-2H3
InChIKeyHWZOKFQHMFTBMJ-UHFFFAOYSA-N
MW637.74 g/mol
LogP3.05
Rot. Bonds12

About [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate

[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate (PubChem CID 139936938) has the molecular formula C30H31N5O7S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate
PubChem CID139936938
Molecular FormulaC30H31N5O7S2
Molecular Weight637.74 g/mol
Exact Mass637.17
IUPAC Name[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(Cc2ccc(C=NN)cc2)C(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C30H31N5O7S2/c1-22-8-15-27(16-9-22)44(40,41)42-35(19-25-13-11-24(12-14-25)18-32-31)29(36)20-34-23(2)10-17-28(30(34)37)33-43(38,39)21-26-6-4-3-5-7-26/h3-18,33H,19-21,31H2,1-2H3
InChIKeyHWZOKFQHMFTBMJ-UHFFFAOYSA-N
XLogP3.05
TPSA170.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.74
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 11703116
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide;hydrochloride
CID 158502594
2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-1-pyridinyl]acetamide
CID 67566217
N-[1-(1-aminoethenyl)-2-ethoxypiperidin-3-yl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 22943424
N-benzyl-2-[3-[(4-methoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 53161501
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22178641
N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 10051154
2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetic acid
CID 12072027
2-[6-methyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]-N-(pyridin-4-ylmethyl)acetamide
CID 87050645
[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6151740
4-methyl-N-[6-methyl-1-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-oxo-3-pyridinyl]benzenesulfonamide
CID 95100121
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959

Frequently Asked Questions

What is the IUPAC name of [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate (CID 139936938) is [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON(Cc2ccc(C=NN)cc2)C(=O)Cn2c(C)ccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1.
What is the InChIKey of [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate?
The InChIKey is HWZOKFQHMFTBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O7S2/c1-22-8-15-27(16-9-22)44(40,41)42-35(19-25-13-11-24(12-14-25)18-32-31)29(36)20-34-23(2)10-17-28(30(34)37)33-43(38,39)21-26-6-4-3-5-7-26/h3-18,33H,19-21,31H2,1-2H3.
What are the key properties of [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate?
[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate has a molecular weight of 637.74 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]-[(4-methanehydrazonoylphenyl)methyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 139936938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).