N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide

C26H25N3O4S — CID 2094353

IUPACN-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESC=C(NNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C26H25N3O4S/c1-18-8-14-23(15-9-18)34(31,32)29(3)17-20-10-12-21(13-11-20)26(30)28-27-19(2)25-16-22-6-4-5-7-24(22)33-25/h4-16,27H,2,17H2,1,3H3,(H,28,30)
InChIKeyBGEFXSXNELUGSU-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.47
Rot. Bonds8

About N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide

N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 2094353) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID2094353
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
SMILESC=C(NNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C26H25N3O4S/c1-18-8-14-23(15-9-18)34(31,32)29(3)17-20-10-12-21(13-11-20)26(30)28-27-19(2)25-16-22-6-4-5-7-24(22)33-25/h4-16,27H,2,17H2,1,3H3,(H,28,30)
InChIKeyBGEFXSXNELUGSU-UHFFFAOYSA-N
XLogP4.47
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(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,4-dimethyl-N-[[4-[[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2432161
N-[[4-[[[2-(2-chlorophenyl)acetyl]amino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 4799361
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-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
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-[(4-methylbenzoyl)amino]urea
CID 42951445
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide (CID 2094353) is N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide is C=C(NNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is BGEFXSXNELUGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18-8-14-23(15-9-18)34(31,32)29(3)17-20-10-12-21(13-11-20)26(30)28-27-19(2)25-16-22-6-4-5-7-24(22)33-25/h4-16,27H,2,17H2,1,3H3,(H,28,30).
What are the key properties of N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide?
N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1-(1-benzofuran-2-yl)ethenylamino]carbamoyl]phenyl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2094353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).