2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide

C22H25ClN4O6S2 — CID 10482432

IUPAC2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CCN(CC(O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN4O6S2/c23-16-5-4-14(10-19(16)35(24,31)32)22(30)27-8-6-26(7-9-27)11-15(28)12-33-18-3-1-2-17-21(18)34-13-20(29)25-17/h1-5,10,15,28H,6-9,11-13H2,(H,25,29)(H2,24,31,32)
InChIKeyJKHKCEJCKANYSV-UHFFFAOYSA-N
MW541.05 g/mol
LogP1.23
Rot. Bonds7

About 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide

2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 10482432) has the molecular formula C22H25ClN4O6S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID10482432
Molecular FormulaC22H25ClN4O6S2
Molecular Weight541.05 g/mol
Exact Mass540.09
IUPAC Name2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CCN(CC(O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl
InChIInChI=1S/C22H25ClN4O6S2/c23-16-5-4-14(10-19(16)35(24,31)32)22(30)27-8-6-26(7-9-27)11-15(28)12-33-18-3-1-2-17-21(18)34-13-20(29)25-17/h1-5,10,15,28H,6-9,11-13H2,(H,25,29)(H2,24,31,32)
InChIKeyJKHKCEJCKANYSV-UHFFFAOYSA-N
XLogP1.23
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide (CID 10482432) is 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide is NS(=O)(=O)c1cc(C(=O)N2CCN(CC(O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is JKHKCEJCKANYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O6S2/c23-16-5-4-14(10-19(16)35(24,31)32)22(30)27-8-6-26(7-9-27)11-15(28)12-33-18-3-1-2-17-21(18)34-13-20(29)25-17/h1-5,10,15,28H,6-9,11-13H2,(H,25,29)(H2,24,31,32).
What are the key properties of 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide?
2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 541.05 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[2-hydroxy-3-[(3-oxo-4H-1,4-benzothiazin-8-yl)oxy]propyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 10482432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).