3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

C23H28N2O3S2 — CID 55342669

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCSc2ccccc21
InChIInChI=1S/C23H28N2O3S2/c26-23(25-17-18-29-22-8-4-3-7-21(22)25)14-11-19-9-12-20(13-10-19)30(27,28)24-15-5-1-2-6-16-24/h3-4,7-10,12-13H,1-2,5-6,11,14-18H2
InChIKeyZURHZZQRJXPKKJ-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.32
Rot. Bonds5

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (PubChem CID 55342669) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
PubChem CID55342669
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCSc2ccccc21
InChIInChI=1S/C23H28N2O3S2/c26-23(25-17-18-29-22-8-4-3-7-21(22)25)14-11-19-9-12-20(13-10-19)30(27,28)24-15-5-1-2-6-16-24/h3-4,7-10,12-13H,1-2,5-6,11,14-18H2
InChIKeyZURHZZQRJXPKKJ-UHFFFAOYSA-N
XLogP4.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521968
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122156323
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
N-(2-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 32621375
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62732356
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (CID 55342669) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCSc2ccccc21.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The InChIKey is ZURHZZQRJXPKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c26-23(25-17-18-29-22-8-4-3-7-21(22)25)14-11-19-9-12-20(13-10-19)30(27,28)24-15-5-1-2-6-16-24/h3-4,7-10,12-13H,1-2,5-6,11,14-18H2.
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one has a molecular weight of 444.62 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is sourced from PubChem (CID 55342669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).