6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one

C19H26N4O5S2 — CID 166635201

IUPAC6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one
SMILESCCCCCN1CCCN(c2nc(=O)c3cc(S(C)(=O)=O)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C19H26N4O5S2/c1-3-4-5-7-21-8-6-9-22(11-10-21)19-20-18(24)15-12-14(30(2,27)28)13-16(23(25)26)17(15)29-19/h12-13H,3-11H2,1-2H3
InChIKeyZOLJXAGVBUGTKB-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.67
Rot. Bonds7

About 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one

6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one (PubChem CID 166635201) has the molecular formula C19H26N4O5S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one
PubChem CID166635201
Molecular FormulaC19H26N4O5S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC Name6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one
SMILESCCCCCN1CCCN(c2nc(=O)c3cc(S(C)(=O)=O)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C19H26N4O5S2/c1-3-4-5-7-21-8-6-9-22(11-10-21)19-20-18(24)15-12-14(30(2,27)28)13-16(23(25)26)17(15)29-19/h12-13H,3-11H2,1-2H3
InChIKeyZOLJXAGVBUGTKB-UHFFFAOYSA-N
XLogP2.67
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one?
The IUPAC name of 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one (CID 166635201) is 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one?
The canonical SMILES for 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one is CCCCCN1CCCN(c2nc(=O)c3cc(S(C)(=O)=O)cc([N+](=O)[O-])c3s2)CC1.
What is the InChIKey of 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one?
The InChIKey is ZOLJXAGVBUGTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S2/c1-3-4-5-7-21-8-6-9-22(11-10-21)19-20-18(24)15-12-14(30(2,27)28)13-16(23(25)26)17(15)29-19/h12-13H,3-11H2,1-2H3.
What are the key properties of 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one?
6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one has a molecular weight of 454.57 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 166635201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).