N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene

C40H32F6N6O6S2 — CID 159696781

IUPACN-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene
SMILESNc1ccccc1NS(=O)(=O)c1ccccc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1.O=C=Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3S.C12H12N2O2S.C8H4F3NO/c21-20(22,23)14-10-12-15(13-11-14)24-19(27)25-17-8-4-5-9-18(17)26-30(28,29)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10;9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-13,26H,(H2,24,25,27);1-9,14H,13H2;1-4H
InChIKeyMXCMMGNVUOWSIW-UHFFFAOYSA-N
MW870.85 g/mol
LogP9.89
Rot. Bonds9

About N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene

N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene (PubChem CID 159696781) has the molecular formula C40H32F6N6O6S2 and a molecular weight of 870.85 g/mol. Its IUPAC name is N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene.

Molecular Properties

Compound NameN-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene
PubChem CID159696781
Molecular FormulaC40H32F6N6O6S2
Molecular Weight870.85 g/mol
Exact Mass870.17
IUPAC NameN-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene
SMILESNc1ccccc1NS(=O)(=O)c1ccccc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1.O=C=Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3S.C12H12N2O2S.C8H4F3NO/c21-20(22,23)14-10-12-15(13-11-14)24-19(27)25-17-8-4-5-9-18(17)26-30(28,29)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10;9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-13,26H,(H2,24,25,27);1-9,14H,13H2;1-4H
InChIKeyMXCMMGNVUOWSIW-UHFFFAOYSA-N
XLogP9.89
TPSA188.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.85
LogP ≤ 59.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61315174
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
1-[2-[(4-chlorophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 16615674
4-(benzenesulfonamido)-2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 92677411
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-phenyl-3-[4-[[7-(trifluoromethyl)quinolin-4-yl]sulfamoyl]phenyl]urea
CID 73349407
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
1-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(2-bromophenyl)urea
CID 22011308
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10311292
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
3-[[[4-[[2-amino-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]methyl]benzoic acid
CID 155531203

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene?
The IUPAC name of N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene (CID 159696781) is N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene.
What is the SMILES notation for N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene?
The canonical SMILES for N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene is Nc1ccccc1NS(=O)(=O)c1ccccc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1NS(=O)(=O)c1ccccc1.O=C=Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene?
The InChIKey is MXCMMGNVUOWSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S.C12H12N2O2S.C8H4F3NO/c21-20(22,23)14-10-12-15(13-11-14)24-19(27)25-17-8-4-5-9-18(17)26-30(28,29)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10;9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-13,26H,(H2,24,25,27);1-9,14H,13H2;1-4H.
What are the key properties of N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene?
N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene has a molecular weight of 870.85 g/mol, XLogP of 9.89, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)benzenesulfonamide;1-[2-(benzenesulfonamido)phenyl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159696781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).