2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide

C14H10F5N3O3S — CID 9089044

IUPAC2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide
SMILESCc1ccc(C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1S(N)(=O)=O
InChIInChI=1S/C14H10F5N3O3S/c1-5-2-3-6(4-7(5)26(20,24)25)14(23)22-21-13-11(18)9(16)8(15)10(17)12(13)19/h2-4,21H,1H3,(H,22,23)(H2,20,24,25)
InChIKeyBRIRKWPMSDGQAC-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide

2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide (PubChem CID 9089044) has the molecular formula C14H10F5N3O3S and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide
PubChem CID9089044
Molecular FormulaC14H10F5N3O3S
Molecular Weight395.31 g/mol
Exact Mass395.04
IUPAC Name2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide
SMILESCc1ccc(C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1S(N)(=O)=O
InChIInChI=1S/C14H10F5N3O3S/c1-5-2-3-6(4-7(5)26(20,24)25)14(23)22-21-13-11(18)9(16)8(15)10(17)12(13)19/h2-4,21H,1H3,(H,22,23)(H2,20,24,25)
InChIKeyBRIRKWPMSDGQAC-UHFFFAOYSA-N
XLogP2.09
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-methyl-3-sulfamoylbenzamide
CID 9070427
1-(4-fluorophenyl)-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9085389
5-[[[2-(2-fluorophenyl)sulfanylacetyl]amino]carbamoyl]-2-methylbenzenesulfonamide
CID 9091346
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
2-methyl-5-[(thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 9085464
N-(3-chloro-2-fluorophenyl)-4-methyl-3-sulfamoylbenzamide
CID 9090103
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
4-methyl-3-sulfamoyl-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855003
N-(3,3-dimethylcyclopentyl)-4-methyl-3-sulfamoylbenzamide
CID 115880894
4-methyl-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
CID 115729503
1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-3-sulfamoylbenzoyl)amino]thiourea
CID 9086024
4-methyl-3-piperidin-1-ylsulfonyl-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 26251360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide (CID 9089044) is 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide is Cc1ccc(C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide?
The InChIKey is BRIRKWPMSDGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O3S/c1-5-2-3-6(4-7(5)26(20,24)25)14(23)22-21-13-11(18)9(16)8(15)10(17)12(13)19/h2-4,21H,1H3,(H,22,23)(H2,20,24,25).
What are the key properties of 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide?
2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide has a molecular weight of 395.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide is sourced from PubChem (CID 9089044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).