cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C17H20F3NO5S — CID 94189601

IUPACcis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO5S/c18-17(19,20)13-5-2-1-4-12(13)16(22)21-27(23,24)11-6-7-14-15(10-11)26-9-3-8-25-14/h6-7,10,12-13H,1-5,8-9H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyXQNYJPFOBKZIFG-OLZOCXBDSA-N
MW407.41 g/mol
LogP3.02
Rot. Bonds3

About cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 94189601) has the molecular formula C17H20F3NO5S and a molecular weight of 407.41 g/mol. Its IUPAC name is cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID94189601
Molecular FormulaC17H20F3NO5S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Namecis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO5S/c18-17(19,20)13-5-2-1-4-12(13)16(22)21-27(23,24)11-6-7-14-15(10-11)26-9-3-8-25-14/h6-7,10,12-13H,1-5,8-9H2,(H,21,22)/t12-,13+/m1/s1
InChIKeyXQNYJPFOBKZIFG-OLZOCXBDSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 56796477
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)benzamide
CID 75403568
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclopropanecarbohydrazide
CID 8523809
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-cyclopropyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9165528
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9171843
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 26943463
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide
CID 95595327

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 94189601) is cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XQNYJPFOBKZIFG-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20F3NO5S/c18-17(19,20)13-5-2-1-4-12(13)16(22)21-27(23,24)11-6-7-14-15(10-11)26-9-3-8-25-14/h6-7,10,12-13H,1-5,8-9H2,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 94189601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).