4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide

C21H21N3O5S2 — CID 4711775

IUPAC4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-15-7-11-17(12-8-15)30(26,27)23-20-6-4-3-5-19(20)21(25)22-24-31(28,29)18-13-9-16(2)10-14-18/h3-14,23-24H,1-2H3,(H,22,25)
InChIKeyONMWBFDIHOWNSQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.73
Rot. Bonds7

About 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide (PubChem CID 4711775) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
PubChem CID4711775
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-15-7-11-17(12-8-15)30(26,27)23-20-6-4-3-5-19(20)21(25)22-24-31(28,29)18-13-9-16(2)10-14-18/h3-14,23-24H,1-2H3,(H,22,25)
InChIKeyONMWBFDIHOWNSQ-UHFFFAOYSA-N
XLogP2.73
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 766765
2-(2,6-diethylanilino)-N'-(4-methylphenyl)sulfonylbenzohydrazide
CID 3510733
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 2979882
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
N-(4-iodophenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126385456
2-[(4-methylphenyl)sulfonylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 3976213
N-(2,6-diethylphenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3521473
2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
methyl 2-methyl-3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 2980517
N-(3-aminobutyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 119497804
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 1289212

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide (CID 4711775) is 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is ONMWBFDIHOWNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-15-7-11-17(12-8-15)30(26,27)23-20-6-4-3-5-19(20)21(25)22-24-31(28,29)18-13-9-16(2)10-14-18/h3-14,23-24H,1-2H3,(H,22,25).
What are the key properties of 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide?
4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[(4-methylphenyl)sulfonylamino]carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 4711775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).