N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide

C20H18N4O7S — CID 3563698

IUPACN-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)o1
InChIInChI=1S/C20H18N4O7S/c1-12-10-18(13(2)31-12)20(26)22-21-19(25)14-6-8-15(9-7-14)23-32(29,30)17-5-3-4-16(11-17)24(27)28/h3-11,23H,1-2H3,(H,21,25)(H,22,26)
InChIKeyRCLCMEJMVWCIGL-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.68
Rot. Bonds6

About N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide

N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 3563698) has the molecular formula C20H18N4O7S and a molecular weight of 458.45 g/mol. Its IUPAC name is N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID3563698
Molecular FormulaC20H18N4O7S
Molecular Weight458.45 g/mol
Exact Mass458.09
IUPAC NameN-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)o1
InChIInChI=1S/C20H18N4O7S/c1-12-10-18(13(2)31-12)20(26)22-21-19(25)14-6-8-15(9-7-14)23-32(29,30)17-5-3-4-16(11-17)24(27)28/h3-11,23H,1-2H3,(H,21,25)(H,22,26)
InChIKeyRCLCMEJMVWCIGL-UHFFFAOYSA-N
XLogP2.68
TPSA160.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 27605649
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43016512
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
4-[(3-nitrophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7724531
4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26895521

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide (CID 3563698) is N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide is Cc1cc(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)o1.
What is the InChIKey of N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is RCLCMEJMVWCIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7S/c1-12-10-18(13(2)31-12)20(26)22-21-19(25)14-6-8-15(9-7-14)23-32(29,30)17-5-3-4-16(11-17)24(27)28/h3-11,23H,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 458.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3563698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).