1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate

C16H17BrF6N2O5S — CID 89480813

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H17BrF6N2O5S/c1-29-11-3-2-9(17)8-12(11)31(27,28)24-10-4-6-25(7-5-10)14(26)30-13(15(18,19)20)16(21,22)23/h2-3,8,10,13,24H,4-7H2,1H3
InChIKeyYGLKTWMSKHTYQH-UHFFFAOYSA-N
MW543.28 g/mol
LogP3.83
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 89480813) has the molecular formula C16H17BrF6N2O5S and a molecular weight of 543.28 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
PubChem CID89480813
Molecular FormulaC16H17BrF6N2O5S
Molecular Weight543.28 g/mol
Exact Mass541.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H17BrF6N2O5S/c1-29-11-3-2-9(17)8-12(11)31(27,28)24-10-4-6-25(7-5-10)14(26)30-13(15(18,19)20)16(21,22)23/h2-3,8,10,13,24H,4-7H2,1H3
InChIKeyYGLKTWMSKHTYQH-UHFFFAOYSA-N
XLogP3.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

5-bromo-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 2059491
Ethyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 3552944
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
trans-[4-(4-Bromo-2-trifluoromethoxy-benzenesulfonylamino)-cyclohexyl]-carbamic acid tert-butyl ester
CID 68850033
4-[[5-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166058
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-8-methyl-8aH-3,1-benzoxazin-2-one
CID 69535115
3-[(5-Bromo-2-methoxyphenyl)sulfonylamino]-1,1-bis(1,1,1-trifluorobutan-2-yl)urea
CID 87429919
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[[2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 89480732
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate
CID 89480853
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[(5-fluoro-2-methoxyphenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 89645277

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate (CID 89480813) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate is COc1ccc(Br)cc1S(=O)(=O)NC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is YGLKTWMSKHTYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF6N2O5S/c1-29-11-3-2-9(17)8-12(11)31(27,28)24-10-4-6-25(7-5-10)14(26)30-13(15(18,19)20)16(21,22)23/h2-3,8,10,13,24H,4-7H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 543.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 89480813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).