(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

C22H25N3O4S2 — CID 41041449

IUPAC(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c(C)c1
InChIInChI=1S/C22H25N3O4S2/c1-14-4-7-20(15(2)12-14)31(28,29)25-10-8-24(9-11-25)22(27)17-5-6-19-18(13-17)23-21(26)16(3)30-19/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyBXBBJLBWRXPWQX-INIZCTEOSA-N
MW459.59 g/mol
LogP2.88
Rot. Bonds3

About (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one

(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 41041449) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID41041449
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c(C)c1
InChIInChI=1S/C22H25N3O4S2/c1-14-4-7-20(15(2)12-14)31(28,29)25-10-8-24(9-11-25)22(27)17-5-6-19-18(13-17)23-21(26)16(3)30-19/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyBXBBJLBWRXPWQX-INIZCTEOSA-N
XLogP2.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
(2R)-2-methyl-6-(4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 26865911
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylic acid
CID 125145617
2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 16606409
phenyl 4-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperazine-1-carboxylate
CID 51122964
2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9011607
N-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 46407162
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
(5-chlorothiophen-2-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4808834
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 41041449) is (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)c(C)c1.
What is the InChIKey of (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is BXBBJLBWRXPWQX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-14-4-7-20(15(2)12-14)31(28,29)25-10-8-24(9-11-25)22(27)17-5-6-19-18(13-17)23-21(26)16(3)30-19/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one?
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 459.59 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 41041449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).