(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C20H21ClN2O3S2 — CID 92864578

IUPAC(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)N(C(=O)C1CC1)C[C@H](C)S2
InChIInChI=1S/C20H21ClN2O3S2/c1-12-3-6-15(21)9-17(12)22-28(25,26)16-7-8-19-18(10-16)23(11-13(2)27-19)20(24)14-4-5-14/h3,6-10,13-14,22H,4-5,11H2,1-2H3/t13-/m0/s1
InChIKeyNUEWYMUBXKVOJQ-ZDUSSCGKSA-N
MW436.99 g/mol
LogP4.69
Rot. Bonds4

About (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 92864578) has the molecular formula C20H21ClN2O3S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID92864578
Molecular FormulaC20H21ClN2O3S2
Molecular Weight436.99 g/mol
Exact Mass436.07
IUPAC Name(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)N(C(=O)C1CC1)C[C@H](C)S2
InChIInChI=1S/C20H21ClN2O3S2/c1-12-3-6-15(21)9-17(12)22-28(25,26)16-7-8-19-18(10-16)23(11-13(2)27-19)20(24)14-4-5-14/h3,6-10,13-14,22H,4-5,11H2,1-2H3/t13-/m0/s1
InChIKeyNUEWYMUBXKVOJQ-ZDUSSCGKSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616
N-(2-bromo-4-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283761
(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
(2R)-N-cyclohexyl-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864579
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
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
4-[(5-chloro-2-methylphenyl)sulfamoyl]-N-cyclopropylbenzamide
CID 109058338
N-(5-chloro-2-methylphenyl)-2-ethyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 20903336
1-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(4-chlorophenyl)urea
CID 2983994

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 92864578) is (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)N(C(=O)C1CC1)C[C@H](C)S2.
What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is NUEWYMUBXKVOJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN2O3S2/c1-12-3-6-15(21)9-17(12)22-28(25,26)16-7-8-19-18(10-16)23(11-13(2)27-19)20(24)14-4-5-14/h3,6-10,13-14,22H,4-5,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
(2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 436.99 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 92864578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).