4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide

C33H36N4O4S2 — CID 12049289

IUPAC4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide
SMILESC/C(=N\CCC/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36N4O4S2/c1-24-14-18-28(19-15-24)42(38,39)36-32-12-7-5-10-30(32)26(3)34-22-9-23-35-27(4)31-11-6-8-13-33(31)37-43(40,41)29-20-16-25(2)17-21-29/h5-8,10-21,36-37H,9,22-23H2,1-4H3/b34-26+,35-27+
InChIKeyKNVLPZBURJSJLZ-ZBGIORHCSA-N
MW616.81 g/mol
LogP6.61
Rot. Bonds12

About 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide (PubChem CID 12049289) has the molecular formula C33H36N4O4S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide
PubChem CID12049289
Molecular FormulaC33H36N4O4S2
Molecular Weight616.81 g/mol
Exact Mass616.22
IUPAC Name4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide
SMILESC/C(=N\CCC/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H36N4O4S2/c1-24-14-18-28(19-15-24)42(38,39)36-32-12-7-5-10-30(32)26(3)34-22-9-23-35-27(4)31-11-6-8-13-33(31)37-43(40,41)29-20-16-25(2)17-21-29/h5-8,10-21,36-37H,9,22-23H2,1-4H3/b34-26+,35-27+
InChIKeyKNVLPZBURJSJLZ-ZBGIORHCSA-N
XLogP6.61
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
CID 4711775
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-(3-aminobutyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 119497804
N-(3-acetyl-2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169373303
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
4-methyl-N-[2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]diazenyl]phenyl]benzenesulfonamide
CID 102274853
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide
CID 101241244
2-[(4-methylphenyl)sulfonylamino]-N,N-bis(prop-2-enyl)benzamide
CID 11749023
N-(2,6-diethylphenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3521473
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 18668318

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide (CID 12049289) is 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide is C/C(=N\CCC/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide?
The InChIKey is KNVLPZBURJSJLZ-ZBGIORHCSA-N. The full InChI is InChI=1S/C33H36N4O4S2/c1-24-14-18-28(19-15-24)42(38,39)36-32-12-7-5-10-30(32)26(3)34-22-9-23-35-27(4)31-11-6-8-13-33(31)37-43(40,41)29-20-16-25(2)17-21-29/h5-8,10-21,36-37H,9,22-23H2,1-4H3/b34-26+,35-27+.
What are the key properties of 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide has a molecular weight of 616.81 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[C-methyl-N-[3-[1-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethylideneamino]propyl]carbonimidoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).