4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide

C27H28ClF3N4O5S — CID 155565372

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide
SMILESNS(=O)(=O)c1ccc(OCCCCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C27H28ClF3N4O5S/c28-24-14-9-20(17-23(24)27(29,30)31)35-26(37)34-19-7-5-18(6-8-19)25(36)33-15-3-1-2-4-16-40-21-10-12-22(13-11-21)41(32,38)39/h5-14,17H,1-4,15-16H2,(H,33,36)(H2,32,38,39)(H2,34,35,37)
InChIKeyRFLIBDBDFXBXIL-UHFFFAOYSA-N
MW613.06 g/mol
LogP6.02
Rot. Bonds12

About 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide

4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide (PubChem CID 155565372) has the molecular formula C27H28ClF3N4O5S and a molecular weight of 613.06 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide
PubChem CID155565372
Molecular FormulaC27H28ClF3N4O5S
Molecular Weight613.06 g/mol
Exact Mass612.14
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide
SMILESNS(=O)(=O)c1ccc(OCCCCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C27H28ClF3N4O5S/c28-24-14-9-20(17-23(24)27(29,30)31)35-26(37)34-19-7-5-18(6-8-19)25(36)33-15-3-1-2-4-16-40-21-10-12-22(13-11-21)41(32,38)39/h5-14,17H,1-4,15-16H2,(H,33,36)(H2,32,38,39)(H2,34,35,37)
InChIKeyRFLIBDBDFXBXIL-UHFFFAOYSA-N
XLogP6.02
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.06
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 2548470
4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[3-(4-sulfamoylphenoxy)propyl]benzamide
CID 155529036
5-(N-(2-chlorobenzyl)sulfamoyl)-N-(2-ethoxyphenyl)-2-fluorobenzamide
CID 3673072
3-{[(2-Chlorophenyl)methyl]sulfamoyl}-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 5082474
5-(N-(2-chlorobenzyl)sulfamoyl)-N-(4-ethoxyphenyl)-2-fluorobenzamide
CID 4074857
2-[4-(benzylsulfamoyl)phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 1211176
3-(N-(2-chlorobenzyl)sulfamoyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
CID 4252806
N-[(2-Chloro-4-fluorophenyl)methyl]-3-(4-methoxybenzenesulfonamido)-4-(morpholin-4-YL)benzamide
CID 20968012
2-[[4-[4-(aminomethyl)phenoxy]phenyl]sulfonylamino]-5-chloro-N-(2,2,2-trifluoroethyl)benzamide
CID 177665341
N-(4-chloro-2-fluorophenyl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 117846099
N-[4-(aminomethyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
CID 123968630
4-[[3-chloro-4-(trifluoromethoxy)phenyl]carbamoylamino]-3-fluoro-N-[3-[(3-methylphenyl)sulfonylcarbamoylamino]propyl]benzamide
CID 177945273

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide (CID 155565372) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide is NS(=O)(=O)c1ccc(OCCCCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide?
The InChIKey is RFLIBDBDFXBXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O5S/c28-24-14-9-20(17-23(24)27(29,30)31)35-26(37)34-19-7-5-18(6-8-19)25(36)33-15-3-1-2-4-16-40-21-10-12-22(13-11-21)41(32,38)39/h5-14,17H,1-4,15-16H2,(H,33,36)(H2,32,38,39)(H2,34,35,37).
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide?
4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide has a molecular weight of 613.06 g/mol, XLogP of 6.02, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[6-(4-sulfamoylphenoxy)hexyl]benzamide is sourced from PubChem (CID 155565372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).