2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C19H29N3O3S2 — CID 96535035

IUPAC2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCS[C@@H]3CCCC[C@@H]32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H29N3O3S2/c1-14-8-9-15(12-18(14)27(24,25)21(2)3)20-19(23)13-22-10-11-26-17-7-5-4-6-16(17)22/h8-9,12,16-17H,4-7,10-11,13H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyNKJCUTHRRPOFAJ-DLBZAZTESA-N
MW411.59 g/mol
LogP2.54
Rot. Bonds5

About 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 96535035) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID96535035
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCS[C@@H]3CCCC[C@@H]32)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H29N3O3S2/c1-14-8-9-15(12-18(14)27(24,25)21(2)3)20-19(23)13-22-10-11-26-17-7-5-4-6-16(17)22/h8-9,12,16-17H,4-7,10-11,13H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
InChIKeyNKJCUTHRRPOFAJ-DLBZAZTESA-N
XLogP2.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide with MolForge

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Related Compounds

2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 100901454
2-(4-aminopiperidin-1-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide;hydrochloride
CID 119907721
2-(cycloheptylamino)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 4790618
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]acetamide
CID 55837399
2-[(2-tert-butylcyclohexyl)amino]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 56542928
2-[4-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036038
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 55868195
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16516639
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 25300679
1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908447
2-(3-cyclopentyloxyanilino)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 37231421
1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908446

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 96535035) is 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is Cc1ccc(NC(=O)CN2CCS[C@@H]3CCCC[C@@H]32)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is NKJCUTHRRPOFAJ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-14-8-9-15(12-18(14)27(24,25)21(2)3)20-19(23)13-22-10-11-26-17-7-5-4-6-16(17)22/h8-9,12,16-17H,4-7,10-11,13H2,1-3H3,(H,20,23)/t16-,17+/m0/s1.
What are the key properties of 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 411.59 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 96535035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).