N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C20H21BrN2O3S2 — CID 46283761

IUPACN-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)CC(C)S3)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S2/c1-12-3-7-17(16(21)9-12)22-28(25,26)15-6-8-19-18(10-15)23(11-13(2)27-19)20(24)14-4-5-14/h3,6-10,13-14,22H,4-5,11H2,1-2H3
InChIKeyVCYCWHKPBRDJJO-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.80
Rot. Bonds4

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

N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 46283761) has the molecular formula C20H21BrN2O3S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID46283761
Molecular FormulaC20H21BrN2O3S2
Molecular Weight481.44 g/mol
Exact Mass480.02
IUPAC NameN-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)CC(C)S3)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S2/c1-12-3-7-17(16(21)9-12)22-28(25,26)15-6-8-19-18(10-15)23(11-13(2)27-19)20(24)14-4-5-14/h3,6-10,13-14,22H,4-5,11H2,1-2H3
InChIKeyVCYCWHKPBRDJJO-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864609
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616
(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864578
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
(2R)-N-cyclohexyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864579
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
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
1-acetyl-N-(2-bromo-4-methylphenyl)-3,3-dimethyl-2H-indole-5-sulfonamide
CID 53105564
5-[(2-bromo-4-methylphenyl)sulfamoyl]-N-methyl-2,3-dihydroindole-1-carboxamide
CID 53059187

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 46283761) is N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(=O)C2CC2)CC(C)S3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is VCYCWHKPBRDJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S2/c1-12-3-7-17(16(21)9-12)22-28(25,26)15-6-8-19-18(10-15)23(11-13(2)27-19)20(24)14-4-5-14/h3,6-10,13-14,22H,4-5,11H2,1-2H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 481.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 46283761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).