N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide

C23H21F2N3O4S — CID 2379105

IUPACN-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)c3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C23H21F2N3O4S/c1-15-6-12-18(13-7-15)33(31,32)28(2)14-16-8-10-17(11-9-16)22(29)26-27-23(30)21-19(24)4-3-5-20(21)25/h3-13H,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyQSCVYVKXCKIRHJ-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.17
Rot. Bonds6

About N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide

N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 2379105) has the molecular formula C23H21F2N3O4S and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID2379105
Molecular FormulaC23H21F2N3O4S
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC NameN-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)c3c(F)cccc3F)cc2)cc1
InChIInChI=1S/C23H21F2N3O4S/c1-15-6-12-18(13-7-15)33(31,32)28(2)14-16-8-10-17(11-9-16)22(29)26-27-23(30)21-19(24)4-3-5-20(21)25/h3-13H,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyQSCVYVKXCKIRHJ-UHFFFAOYSA-N
XLogP3.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(furan-2-carbonylamino)carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 25499935
N,4-dimethyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 4790073
N-[[4-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 4799361
N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2094353
N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2507621
N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2119169
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-phenylethyl)benzamide
CID 132666915
N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2432161
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278728
4-[[benzenesulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 26541994
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide (CID 2379105) is N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)c3c(F)cccc3F)cc2)cc1.
What is the InChIKey of N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is QSCVYVKXCKIRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S/c1-15-6-12-18(13-7-15)33(31,32)28(2)14-16-8-10-17(11-9-16)22(29)26-27-23(30)21-19(24)4-3-5-20(21)25/h3-13H,14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 473.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).