N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide

C23H20Cl2F3N3O4S — CID 175338248

IUPACN-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CNC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-14(32)31-36(34,35)18-9-7-15(8-10-18)13-29-21(33)30-17-11-19(24)20(16-5-3-2-4-6-16)22(25,12-17)23(26,27)28/h2-11H,12-13H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyYVUVYTYSZMCJCO-UHFFFAOYSA-N
MW562.40 g/mol
LogP4.79
Rot. Bonds6

About N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide

N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide (PubChem CID 175338248) has the molecular formula C23H20Cl2F3N3O4S and a molecular weight of 562.40 g/mol. Its IUPAC name is N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide
PubChem CID175338248
Molecular FormulaC23H20Cl2F3N3O4S
Molecular Weight562.40 g/mol
Exact Mass561.05
IUPAC NameN-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CNC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H20Cl2F3N3O4S/c1-14(32)31-36(34,35)18-9-7-15(8-10-18)13-29-21(33)30-17-11-19(24)20(16-5-3-2-4-6-16)22(25,12-17)23(26,27)28/h2-11H,12-13H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyYVUVYTYSZMCJCO-UHFFFAOYSA-N
XLogP4.79
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
CID 175052038
methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
CID 175054306
1-benzyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]urea
CID 135223291
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
N-[4-(acetylsulfamoyl)phenyl]-4-benzamidobenzamide
CID 17153285
1-[(4-chlorophenyl)methyl]-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 121085776
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-benzylcyclobutane-1-carboxamide
CID 50827100
N-[4-(benzenesulfonamidomethyl)phenyl]acetamide
CID 32683830
N-[3-chloro-4-[[4-(methylsulfamoylmethyl)phenyl]methylcarbamoylamino]phenyl]acetamide
CID 56557002
4-(acetamidomethyl)-N-(4-phenylphenyl)benzamide
CID 78805930
1-benzyl-3-[4-(cyclopentylsulfamoyl)phenyl]urea
CID 119045094
1-[(4-fluorophenyl)methyl]-3-(2-phenylphenyl)sulfonylurea
CID 142661395

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide (CID 175338248) is N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(CNC(=O)NC2=CC(Cl)=C(c3ccccc3)C(Cl)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide?
The InChIKey is YVUVYTYSZMCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O4S/c1-14(32)31-36(34,35)18-9-7-15(8-10-18)13-29-21(33)30-17-11-19(24)20(16-5-3-2-4-6-16)22(25,12-17)23(26,27)28/h2-11H,12-13H2,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide?
N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide has a molecular weight of 562.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3,5-dichloro-4-phenyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 175338248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).