6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one

C17H22N2O4S2 — CID 45106492

IUPAC6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(S(=O)(=O)CCC(=O)N3CCCCCC3)cc2N1
InChIInChI=1S/C17H22N2O4S2/c20-16-12-24-15-6-5-13(11-14(15)18-16)25(22,23)10-7-17(21)19-8-3-1-2-4-9-19/h5-6,11H,1-4,7-10,12H2,(H,18,20)
InChIKeyAAPOHNHGIPFBGY-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.30
Rot. Bonds4

About 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one

6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 45106492) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID45106492
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(S(=O)(=O)CCC(=O)N3CCCCCC3)cc2N1
InChIInChI=1S/C17H22N2O4S2/c20-16-12-24-15-6-5-13(11-14(15)18-16)25(22,23)10-7-17(21)19-8-3-1-2-4-9-19/h5-6,11H,1-4,7-10,12H2,(H,18,20)
InChIKeyAAPOHNHGIPFBGY-UHFFFAOYSA-N
XLogP2.30
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylpiperidin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 3374515
2-phenylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4571967
N-{2-[Butyl(methyl)amino]ethyl}-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16034234
3-[(2-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-thienylmethyl)propanamide
CID 20902947
6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
CID 20911799
3-[(2-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-YL)sulfonyl]-N-[(4-methylphenyl)methyl]butanamide
CID 20911877
N-[2-[butyl(methyl)amino]ethyl]-2-(3-keto-6-pyrrolidinosulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 20968422
4-acetyl-6-[(4-methylpiperidin-1-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzothiazine
CID 22549945
4-acetyl-N-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
CID 22549951
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
2-Methyl-6-[(4-phenylpiperazin-1-YL)sulfonyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 22550137
4-acetyl-2-methyl-N-(2-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550687

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one (CID 45106492) is 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(S(=O)(=O)CCC(=O)N3CCCCCC3)cc2N1.
What is the InChIKey of 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is AAPOHNHGIPFBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c20-16-12-24-15-6-5-13(11-14(15)18-16)25(22,23)10-7-17(21)19-8-3-1-2-4-9-19/h5-6,11H,1-4,7-10,12H2,(H,18,20).
What are the key properties of 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one?
6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 382.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 45106492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).