N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

C21H22ClN3O5S2 — CID 20903151

IUPACN-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H22ClN3O5S2/c1-14-10-15(22)2-4-17(14)23-20(26)12-25-18-11-16(3-5-19(18)31-13-21(25)27)32(28,29)24-6-8-30-9-7-24/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26)
InChIKeyHJRMVVUYRTUCME-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.75
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide

N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20903151) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID20903151
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C21H22ClN3O5S2/c1-14-10-15(22)2-4-17(14)23-20(26)12-25-18-11-16(3-5-19(18)31-13-21(25)27)32(28,29)24-6-8-30-9-7-24/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26)
InChIKeyHJRMVVUYRTUCME-UHFFFAOYSA-N
XLogP2.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 20903151) is N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is Cc1cc(Cl)ccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is HJRMVVUYRTUCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-14-10-15(22)2-4-17(14)23-20(26)12-25-18-11-16(3-5-19(18)31-13-21(25)27)32(28,29)24-6-8-30-9-7-24/h2-5,10-11H,6-9,12-13H2,1H3,(H,23,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 496.01 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20903151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).