2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C12H18N2O2S — CID 117015608

IUPAC2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)CN1CCNc2ccccc2S1(=O)=O
InChIInChI=1S/C12H18N2O2S/c1-10(2)9-14-8-7-13-11-5-3-4-6-12(11)17(14,15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyKHSPZYKXQPTFTG-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.76
Rot. Bonds2

About 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 117015608) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID117015608
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCC(C)CN1CCNc2ccccc2S1(=O)=O
InChIInChI=1S/C12H18N2O2S/c1-10(2)9-14-8-7-13-11-5-3-4-6-12(11)17(14,15)16/h3-6,10,13H,7-9H2,1-2H3
InChIKeyKHSPZYKXQPTFTG-UHFFFAOYSA-N
XLogP1.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1,2,3,6-tetrahydro-5λ6,1,4-benzothiadiazocine 5,5-dioxide
CID 117015711
4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016098
2-(2-methylpropyl)-1,2,5-thiadiazocane 1,1-dioxide
CID 117015213
1,1-dioxo-2-prop-2-enyl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
CID 117015660
1,1-dioxo-2-propan-2-yl-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-8-amine
CID 117015658
3-(2-methylpropyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 59120401
2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one
CID 11722451
[5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-piperidin-1-ylmethanone
CID 97442882
N-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide
CID 170439397
(2R)-2-[1,1-dioxo-7-(4-phenylphenoxy)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepin-2-yl]-N-hydroxypropanamide
CID 10917417
4-(2,2-difluoroethyl)-2,3-dihydro-1H-quinoxaline
CID 60922941
1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084502

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 117015608) is 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CC(C)CN1CCNc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is KHSPZYKXQPTFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(2)9-14-8-7-13-11-5-3-4-6-12(11)17(14,15)16/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 254.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4,5-dihydro-3H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 117015608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).