N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide

C22H21BrF6N2O3S — CID 43871742

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
SMILESO=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21BrF6N2O3S/c23-16-6-8-19(9-7-16)35(33,34)31(18-4-2-1-3-5-18)13-20(32)30-17-11-14(21(24,25)26)10-15(12-17)22(27,28)29/h6-12,18H,1-5,13H2,(H,30,32)
InChIKeyPOVOCSIJMGTDSK-UHFFFAOYSA-N
MW587.38 g/mol
LogP6.45
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide (PubChem CID 43871742) has the molecular formula C22H21BrF6N2O3S and a molecular weight of 587.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
PubChem CID43871742
Molecular FormulaC22H21BrF6N2O3S
Molecular Weight587.38 g/mol
Exact Mass586.04
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
SMILESO=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21BrF6N2O3S/c23-16-6-8-19(9-7-16)35(33,34)31(18-4-2-1-3-5-18)13-20(32)30-17-11-14(21(24,25)26)10-15(12-17)22(27,28)29/h6-12,18H,1-5,13H2,(H,30,32)
InChIKeyPOVOCSIJMGTDSK-UHFFFAOYSA-N
XLogP6.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.38
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(3-methylphenyl)acetamide
CID 1020198
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(3-chlorophenyl)acetamide
CID 126010478
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(4-ethylphenyl)acetamide
CID 126013240
N-(3-acetylphenyl)-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1321078
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-methylacetamide
CID 1342586
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-ethylacetamide
CID 4207935
N-(3-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1002076
2-[benzenesulfonyl(cyclohexyl)amino]-N-phenylacetamide
CID 45374457
2-[benzenesulfonyl(cyclohexyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 25249574
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1167474
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 1041727
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 1232002

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide (CID 43871742) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide is O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
The InChIKey is POVOCSIJMGTDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF6N2O3S/c23-16-6-8-19(9-7-16)35(33,34)31(18-4-2-1-3-5-18)13-20(32)30-17-11-14(21(24,25)26)10-15(12-17)22(27,28)29/h6-12,18H,1-5,13H2,(H,30,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide has a molecular weight of 587.38 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide is sourced from PubChem (CID 43871742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).