2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

C20H28ClN3O4S2 — CID 56683705

IUPAC2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CSc3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H28ClN3O4S2/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25)
InChIKeyCUOJIYNDLPFWMR-UHFFFAOYSA-N
MW474.05 g/mol
LogP2.78
Rot. Bonds7

About 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56683705) has the molecular formula C20H28ClN3O4S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56683705
Molecular FormulaC20H28ClN3O4S2
Molecular Weight474.05 g/mol
Exact Mass473.12
IUPAC Name2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CSc3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H28ClN3O4S2/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25)
InChIKeyCUOJIYNDLPFWMR-UHFFFAOYSA-N
XLogP2.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56683705) is 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2C(=O)CSc3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is CUOJIYNDLPFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O4S2/c1-13(2)30(27,28)22-10-14-3-6-16(7-4-14)23-19(25)11-24-17-8-5-15(21)9-18(17)29-12-20(24)26/h5,8-9,13-14,16,22H,3-4,6-7,10-12H2,1-2H3,(H,23,25).
What are the key properties of 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 474.05 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56683705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).