tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate

C18H24BrF3N2O5S — CID 68850033

IUPACtert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C18H24BrF3N2O5S/c1-17(2,3)29-16(25)23-12-5-7-13(8-6-12)24-30(26,27)15-9-4-11(19)10-14(15)28-18(20,21)22/h4,9-10,12-13,24H,5-8H2,1-3H3,(H,23,25)
InChIKeySBCIEKKIFMOHOH-UHFFFAOYSA-N
MW517.36 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate (PubChem CID 68850033) has the molecular formula C18H24BrF3N2O5S and a molecular weight of 517.36 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate
PubChem CID68850033
Molecular FormulaC18H24BrF3N2O5S
Molecular Weight517.36 g/mol
Exact Mass516.05
IUPAC Nametert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C18H24BrF3N2O5S/c1-17(2,3)29-16(25)23-12-5-7-13(8-6-12)24-30(26,27)15-9-4-11(19)10-14(15)28-18(20,21)22/h4,9-10,12-13,24H,5-8H2,1-3H3,(H,23,25)
InChIKeySBCIEKKIFMOHOH-UHFFFAOYSA-N
XLogP4.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.36
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952798
Tert-butyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952802
4-(4-Bromo-2-trifluoromethoxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 58901894
trans-n-(4-Amino-cyclohexyl)-4-bromo-2-trifluoromethoxy-benzenesulfonamide
CID 68850530
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
4-bromo-N-piperidin-4-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 69167595
1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-8-methyl-8aH-3,1-benzoxazin-2-one
CID 69535115
2-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamic acid
CID 69644122
tert-Butyl 2-({[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl}-(tert-butoxycarbonyl)amino)ethylcarbamate
CID 69834352
trans-[({4-[(4-Bromo-2-trifluoromethoxy-benzenesulfonylamino)-methyl]-cyclohexylmethyl}-amino)-tert-butoxycarbonylamino-methyl]-carbamic acid tert-butyl ester
CID 86610877
tert-butyl N-[[[1-[[4-[[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]-2-methylpropan-2-yl]oxycarbonylamino]methyl]carbamate
CID 87598979
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 89480813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate (CID 68850033) is tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate?
The InChIKey is SBCIEKKIFMOHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O5S/c1-17(2,3)29-16(25)23-12-5-7-13(8-6-12)24-30(26,27)15-9-4-11(19)10-14(15)28-18(20,21)22/h4,9-10,12-13,24H,5-8H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate has a molecular weight of 517.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 68850033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).