N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide

C22H18F3N3O5S — CID 46652595

IUPACN-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C22H18F3N3O5S/c1-33-18-11-9-17(10-12-18)28-34(31,32)19-4-2-3-15(13-19)21(30)27-26-20(29)14-5-7-16(8-6-14)22(23,24)25/h2-13,28H,1H3,(H,26,29)(H,27,30)
InChIKeyXCXSSXPPVSIDHC-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.59
Rot. Bonds6

About N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide

N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 46652595) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
PubChem CID46652595
Molecular FormulaC22H18F3N3O5S
Molecular Weight493.46 g/mol
Exact Mass493.09
IUPAC NameN-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C22H18F3N3O5S/c1-33-18-11-9-17(10-12-18)28-34(31,32)19-4-2-3-15(13-19)21(30)27-26-20(29)14-5-7-16(8-6-14)22(23,24)25/h2-13,28H,1H3,(H,26,29)(H,27,30)
InChIKeyXCXSSXPPVSIDHC-UHFFFAOYSA-N
XLogP3.59
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.59
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

N-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)anilino]carbamoyl]benzenesulfonamide
CID 55529114
3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
N-(4-methoxyphenyl)-3-[[(4-prop-2-enoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 30828589
3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4273748
4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 6611513
N-tert-butyl-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 51210790
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
3-acetyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970291
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550
N-(4-methoxyphenyl)-3-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 27662148
3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46638038

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide (CID 46652595) is N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is XCXSSXPPVSIDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-33-18-11-9-17(10-12-18)28-34(31,32)19-4-2-3-15(13-19)21(30)27-26-20(29)14-5-7-16(8-6-14)22(23,24)25/h2-13,28H,1H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide?
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 493.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 46652595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).