tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid

C18H24F3NO4S — CID 67054672

IUPACtert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO4S/c1-17(2,3)22(16(23)24)13-7-9-14(10-8-13)27(25,26)15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,24)
InChIKeyMXHACNIECNPFGH-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid

tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid (PubChem CID 67054672) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
PubChem CID67054672
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Nametert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO4S/c1-17(2,3)22(16(23)24)13-7-9-14(10-8-13)27(25,26)15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,24)
InChIKeyMXHACNIECNPFGH-UHFFFAOYSA-N
XLogP4.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
N-tert-butyl-N-methyl-2-[[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]amino]acetamide
CID 51040085
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 58348286
Tert-butyl 4-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)piperidine-1-carboxylate
CID 59447342
[Benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid
CID 66671895
[Benzenesulfonyl-[2-(trifluoromethyl)phenyl]methyl]-tert-butylcarbamic acid
CID 66672125
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670
Tert-butyl (cis)-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexylcarbamate
CID 67054673
4-[3-(Trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
CID 67054678
4-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
CID 67054680
Tert-butyl 4-methyl-4-(3-(trifluoromethyl)phenylsulfonyl)piperidine-1-carboxylate
CID 67054684
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054692

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid (CID 67054672) is tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
The InChIKey is MXHACNIECNPFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-17(2,3)22(16(23)24)13-7-9-14(10-8-13)27(25,26)15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid?
tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid has a molecular weight of 407.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).