N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide

C26H25N3O6S — CID 2119169

IUPACN,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C26H25N3O6S/c1-17-7-13-20(14-8-17)36(33,34)29(2)16-18-9-11-19(12-10-18)25(31)28-27-24(30)15-23-21-5-3-4-6-22(21)26(32)35-23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyKMVJARSWVZNHDE-QHCPKHFHSA-N
MW507.57 g/mol
LogP2.88
Rot. Bonds7

About N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide

N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide (PubChem CID 2119169) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
PubChem CID2119169
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC NameN,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1
InChIInChI=1S/C26H25N3O6S/c1-17-7-13-20(14-8-17)36(33,34)29(2)16-18-9-11-19(12-10-18)25(31)28-27-24(30)15-23-21-5-3-4-6-22(21)26(32)35-23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyKMVJARSWVZNHDE-QHCPKHFHSA-N
XLogP2.88
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 4799361
N-[[4-[(furan-2-carbonylamino)carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 25499935
N-[[4-[[(2,6-difluorobenzoyl)amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2379105
N,4-dimethyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 4790073
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2432161
N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 2094353
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-(1-phenylethyl)benzamide
CID 132666915
N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2507621
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
4-[[benzenesulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 26541994
N-[2-[2-(3,4-dimethylbenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978883

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide (CID 2119169) is N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)C[C@@H]3OC(=O)c4ccccc43)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is KMVJARSWVZNHDE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-17-7-13-20(14-8-17)36(33,34)29(2)16-18-9-11-19(12-10-18)25(31)28-27-24(30)15-23-21-5-3-4-6-22(21)26(32)35-23/h3-14,23H,15-16H2,1-2H3,(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide?
N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[4-[[[2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 2119169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).