N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H33F3N2O5S — CID 146062216

IUPACN-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O3S.C2HF3O2/c1-18-8-13-23(16-19(18)2)31(29,30)27-22-11-9-21(10-12-22)25(14-15-25)24(28)26-17-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h8-13,16,20,27H,3-7,14-15,17H2,1-2H3,(H,26,28);(H,6,7)
InChIKeyYBTXODLMCUUARE-UHFFFAOYSA-N
MW554.63 g/mol
LogP5.47
Rot. Bonds7

About N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062216) has the molecular formula C27H33F3N2O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146062216
Molecular FormulaC27H33F3N2O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC NameN-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O3S.C2HF3O2/c1-18-8-13-23(16-19(18)2)31(29,30)27-22-11-9-21(10-12-22)25(14-15-25)24(28)26-17-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h8-13,16,20,27H,3-7,14-15,17H2,1-2H3,(H,26,28);(H,6,7)
InChIKeyYBTXODLMCUUARE-UHFFFAOYSA-N
XLogP5.47
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061942
N-(cyclohexylmethyl)-1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062211
1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062249
N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061887
1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062098
N-butan-2-yl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061908
N-cyclohexyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378333
N-(cyclohexylmethyl)-1-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]cyclobutane-1-carboxamide
CID 50827157
N-(cyclohexylmethyl)-1-[4-[(4-cyclohexylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378300
N-butyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 50822324
N-propyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062369
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061805

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062216) is N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC4CCCCC4)CC3)cc2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YBTXODLMCUUARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S.C2HF3O2/c1-18-8-13-23(16-19(18)2)31(29,30)27-22-11-9-21(10-12-22)25(14-15-25)24(28)26-17-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h8-13,16,20,27H,3-7,14-15,17H2,1-2H3,(H,26,28);(H,6,7).
What are the key properties of N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.63 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).