(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C22H26N2O3S2 — CID 92864616

IUPAC(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)C[C@H](C)S3)c(C)c1
InChIInChI=1S/C22H26N2O3S2/c1-13-9-14(2)21(15(3)10-13)23-29(26,27)18-7-8-20-19(11-18)24(12-16(4)28-20)22(25)17-5-6-17/h7-11,16-17,23H,5-6,12H2,1-4H3/t16-/m0/s1
InChIKeyQSVZPCPGXBKHGY-INIZCTEOSA-N
MW430.60 g/mol
LogP4.65
Rot. Bonds4

About (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 92864616) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID92864616
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)C[C@H](C)S3)c(C)c1
InChIInChI=1S/C22H26N2O3S2/c1-13-9-14(2)21(15(3)10-13)23-29(26,27)18-7-8-20-19(11-18)24(12-16(4)28-20)22(25)17-5-6-17/h7-11,16-17,23H,5-6,12H2,1-4H3/t16-/m0/s1
InChIKeyQSVZPCPGXBKHGY-INIZCTEOSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide with MolForge

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Related Compounds

4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283761
(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864578
(2R)-N-cyclohexyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864579
(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864609
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 92864593
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864479

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 92864616) is (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)C[C@H](C)S3)c(C)c1.
What is the InChIKey of (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is QSVZPCPGXBKHGY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-13-9-14(2)21(15(3)10-13)23-29(26,27)18-7-8-20-19(11-18)24(12-16(4)28-20)22(25)17-5-6-17/h7-11,16-17,23H,5-6,12H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 430.60 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 92864616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).