5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline

C38H43ClF4N4O7S2 — CID 157278884

IUPAC5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline
SMILESNC1CCCCC1.Nc1ccc(F)cc1.O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F.O=C(O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C19H20F2N2O3S.C7H4ClFO4S.C6H6FN.C6H13N/c20-13-6-8-14(9-7-13)22-19(24)17-12-16(10-11-18(17)21)27(25,26)23-15-4-2-1-3-5-15;8-14(12,13)4-1-2-6(9)5(3-4)7(10)11;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h6-12,15,23H,1-5H2,(H,22,24);1-3H,(H,10,11);1-4H,8H2;6H,1-5,7H2
InChIKeyAZKUDXHGUOMJOM-UHFFFAOYSA-N
MW843.36 g/mol
LogP7.97
Rot. Bonds7

About 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline

5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline (PubChem CID 157278884) has the molecular formula C38H43ClF4N4O7S2 and a molecular weight of 843.36 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline.

Molecular Properties

Compound Name5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline
PubChem CID157278884
Molecular FormulaC38H43ClF4N4O7S2
Molecular Weight843.36 g/mol
Exact Mass842.22
IUPAC Name5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline
SMILESNC1CCCCC1.Nc1ccc(F)cc1.O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F.O=C(O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C19H20F2N2O3S.C7H4ClFO4S.C6H6FN.C6H13N/c20-13-6-8-14(9-7-13)22-19(24)17-12-16(10-11-18(17)21)27(25,26)23-15-4-2-1-3-5-15;8-14(12,13)4-1-2-6(9)5(3-4)7(10)11;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h6-12,15,23H,1-5H2,(H,22,24);1-3H,(H,10,11);1-4H,8H2;6H,1-5,7H2
InChIKeyAZKUDXHGUOMJOM-UHFFFAOYSA-N
XLogP7.97
TPSA198.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.36
LogP ≤ 57.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide
CID 118285426
5-(cyclohexylsulfamoyl)-N-(3,5-dichlorophenyl)-2-fluorobenzamide
CID 4190474
5-chloro-N-[4-(cyclopentylsulfamoyl)phenyl]-2-fluorobenzamide
CID 119045142
5-(cyclopentylsulfamoyl)-N-(3,5-dichlorophenyl)-2-fluorobenzamide
CID 4190475
N-(3-chlorophenyl)-5-(cyclohexylsulfamoyl)-2-fluorobenzamide
CID 90075218
5-(cyclopentylsulfamoyl)-N-(3,4-dimethylphenyl)-2-fluorobenzamide
CID 4643786
4-(cycloheptylsulfamoyl)-N-(4-fluorophenyl)benzamide
CID 109061223
5-(cyclopentylsulfamoyl)-2-fluoro-N-(3-methylphenyl)benzamide
CID 5157745
N-[4-(cyclopentylsulfamoyl)phenyl]-5-fluoro-2-methylbenzamide
CID 119045157
N-(4-bromo-2-fluorophenyl)-5-(cycloheptylsulfamoyl)-2-fluorobenzamide
CID 25046549
N-(3-chloro-2-methylphenyl)-5-(cyclohexylsulfamoyl)-2-fluorobenzamide
CID 3452162
5-(cyclohexylsulfamoyl)-N-(2-ethylphenyl)-2-fluorobenzamide
CID 4685317

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline?
The IUPAC name of 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline (CID 157278884) is 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline.
What is the SMILES notation for 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline?
The canonical SMILES for 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline is NC1CCCCC1.Nc1ccc(F)cc1.O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F.O=C(O)c1cc(S(=O)(=O)Cl)ccc1F.
What is the InChIKey of 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline?
The InChIKey is AZKUDXHGUOMJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S.C7H4ClFO4S.C6H6FN.C6H13N/c20-13-6-8-14(9-7-13)22-19(24)17-12-16(10-11-18(17)21)27(25,26)23-15-4-2-1-3-5-15;8-14(12,13)4-1-2-6(9)5(3-4)7(10)11;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h6-12,15,23H,1-5H2,(H,22,24);1-3H,(H,10,11);1-4H,8H2;6H,1-5,7H2.
What are the key properties of 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline?
5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline has a molecular weight of 843.36 g/mol, XLogP of 7.97, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-fluorobenzoic acid;cyclohexanamine;5-(cyclohexylsulfamoyl)-2-fluoro-N-(4-fluorophenyl)benzamide;4-fluoroaniline is sourced from PubChem (CID 157278884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).