1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone

C17H21F2NO4S — CID 167836873

IUPAC1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)N1CCOC(C2CC2)CC1
InChIInChI=1S/C17H21F2NO4S/c18-17(19)25(22,23)14-5-1-12(2-6-14)11-16(21)20-8-7-15(13-3-4-13)24-10-9-20/h1-2,5-6,13,15,17H,3-4,7-11H2
InChIKeyWQRAYIWXBCPAIH-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.25
Rot. Bonds5

About 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone

1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone (PubChem CID 167836873) has the molecular formula C17H21F2NO4S and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
PubChem CID167836873
Molecular FormulaC17H21F2NO4S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)N1CCOC(C2CC2)CC1
InChIInChI=1S/C17H21F2NO4S/c18-17(19)25(22,23)14-5-1-12(2-6-14)11-16(21)20-8-7-15(13-3-4-13)24-10-9-20/h1-2,5-6,13,15,17H,3-4,7-11H2
InChIKeyWQRAYIWXBCPAIH-UHFFFAOYSA-N
XLogP2.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(difluoromethylsulfonyl)phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119561309
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone
CID 119410753
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
1-[(2R)-2-cyclopropylmorpholin-4-yl]-2-[4-(dimethylamino)phenyl]ethanone
CID 99970788
2-[4-(difluoromethylsulfonyl)phenyl]-N-piperidin-3-ylacetamide
CID 119426046
(2R,3R)-1-[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116006
2-[4-[2-(4-propan-2-ylsulfonylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 120527813
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
4-[4-(difluoromethylsulfonyl)benzoyl]morpholine-2-carboxylic acid
CID 119358136
4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid
CID 167801021
lithium 1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 21304004
1-[4-[4-(difluoromethylsulfonyl)anilino]piperidin-1-yl]-3-methylbutan-1-one
CID 133305587

Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone (CID 167836873) is 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone is O=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)N1CCOC(C2CC2)CC1.
What is the InChIKey of 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
The InChIKey is WQRAYIWXBCPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4S/c18-17(19)25(22,23)14-5-1-12(2-6-14)11-16(21)20-8-7-15(13-3-4-13)24-10-9-20/h1-2,5-6,13,15,17H,3-4,7-11H2.
What are the key properties of 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone?
1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone has a molecular weight of 373.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopropyl-1,4-oxazepan-4-yl)-2-[4-(difluoromethylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 167836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).