N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide

C23H21F3N4O4S — CID 137483088

IUPACN-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1
InChIInChI=1S/C23H21F3N4O4S/c1-14-3-6-20(29-22(32)28-18-7-4-16(5-8-18)23(24,25)26)13-21(14)35(33,34)30-19-11-9-17(10-12-19)27-15(2)31/h3-13,30H,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyYSGRBZUURVOMLS-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.42
Rot. Bonds6

About N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide

N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide (PubChem CID 137483088) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
PubChem CID137483088
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC NameN-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1
InChIInChI=1S/C23H21F3N4O4S/c1-14-3-6-20(29-22(32)28-18-7-4-16(5-8-18)23(24,25)26)13-21(14)35(33,34)30-19-11-9-17(10-12-19)27-15(2)31/h3-13,30H,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyYSGRBZUURVOMLS-UHFFFAOYSA-N
XLogP5.42
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
3-acetamido-N-[4-methyl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 25359012
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90102064
[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylmethyl]phenyl] methanesulfonate
CID 153074122
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
N-[3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-4-methylphenyl]acetamide
CID 24656690
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 8510085
1-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]-4-methylphenyl]-3-(4-nitrophenyl)urea
CID 4102923
N-[4-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfamoyl]phenyl]acetamide
CID 31113542

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide (CID 137483088) is N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide is CC(=O)Nc1ccc(NS(=O)(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2C)cc1.
What is the InChIKey of N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide?
The InChIKey is YSGRBZUURVOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-14-3-6-20(29-22(32)28-18-7-4-16(5-8-18)23(24,25)26)13-21(14)35(33,34)30-19-11-9-17(10-12-19)27-15(2)31/h3-13,30H,1-2H3,(H,27,31)(H2,28,29,32).
What are the key properties of N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide?
N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide has a molecular weight of 506.51 g/mol, XLogP of 5.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 137483088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).