1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane

C21H21F3N3O4S- — CID 129042748

IUPAC1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)c2ccc(NS(=O)[O-])cc2)CC1
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)17-6-2-15(3-7-17)14-19(28)26-10-1-11-27(13-12-26)20(29)16-4-8-18(9-5-16)25-32(30)31/h2-9,25H,1,10-14H2,(H,30,31)/p-1
InChIKeyQARVXDCTTMDQPZ-UHFFFAOYSA-M
MW468.48 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane

1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane (PubChem CID 129042748) has the molecular formula C21H21F3N3O4S- and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane
PubChem CID129042748
Molecular FormulaC21H21F3N3O4S-
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)c2ccc(NS(=O)[O-])cc2)CC1
InChIInChI=1S/C21H22F3N3O4S/c22-21(23,24)17-6-2-15(3-7-17)14-19(28)26-10-1-11-27(13-12-26)20(29)16-4-8-18(9-5-16)25-32(30)31/h2-9,25H,1,10-14H2,(H,30,31)/p-1
InChIKeyQARVXDCTTMDQPZ-UHFFFAOYSA-M
XLogP2.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110798978
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-[2-(5-fluoro-2-pyridinyl)-2-methylpropanoyl]-4-[4-(sulfinatoamino)benzoyl]-1,4-diazepane
CID 129043010
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586442
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
1-(4-chlorophenyl)-4-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]butane-1,4-dione
CID 55587847
4-fluoro-N-[2-oxo-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 46413222
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741

Frequently Asked Questions

What is the IUPAC name of 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane?
The IUPAC name of 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane (CID 129042748) is 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCN(C(=O)c2ccc(NS(=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane?
The InChIKey is QARVXDCTTMDQPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22F3N3O4S/c22-21(23,24)17-6-2-15(3-7-17)14-19(28)26-10-1-11-27(13-12-26)20(29)16-4-8-18(9-5-16)25-32(30)31/h2-9,25H,1,10-14H2,(H,30,31)/p-1.
What are the key properties of 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane?
1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane has a molecular weight of 468.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(sulfinatoamino)benzoyl]-4-[2-[4-(trifluoromethyl)phenyl]acetyl]-1,4-diazepane is sourced from PubChem (CID 129042748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).