4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide

C12H18N2O2S — CID 117016696

IUPAC4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1(C)CN(c2ccccc2)S(=O)(=O)CCN1
InChIInChI=1S/C12H18N2O2S/c1-12(2)10-14(11-6-4-3-5-7-11)17(15,16)9-8-13-12/h3-7,13H,8-10H2,1-2H3
InChIKeyYKAOHZALGZWOSE-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.20
Rot. Bonds1

About 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide

4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 117016696) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID117016696
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide
SMILESCC1(C)CN(c2ccccc2)S(=O)(=O)CCN1
InChIInChI=1S/C12H18N2O2S/c1-12(2)10-14(11-6-4-3-5-7-11)17(15,16)9-8-13-12/h3-7,13H,8-10H2,1-2H3
InChIKeyYKAOHZALGZWOSE-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-4,4-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 117016676
4,4-dimethyl-2-(2-methylpropyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016679
4,4-dimethyl-2-(3-methylbutyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 117016694
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
(3,3-dimethylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 115273190
2,2-dimethyl-4-(1-phenylethyl)-1,4-diazepan-5-one
CID 117023656
4,4-dimethyl-2-(2-methylpropyl)-1,2,5-thiadiazocane 1,1-dioxide
CID 117016561
4-(3,3-dimethylpiperazin-1-yl)benzaldehyde
CID 145019779
(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015131
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 107688424
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
3-(5,5-dimethyl-2-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 64932194

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide (CID 117016696) is 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide is CC1(C)CN(c2ccccc2)S(=O)(=O)CCN1.
What is the InChIKey of 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is YKAOHZALGZWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2)10-14(11-6-4-3-5-7-11)17(15,16)9-8-13-12/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide?
4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 254.35 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-phenyl-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 117016696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).