4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

C19H22N2O4S2 — CID 25234222

IUPAC4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCS2
InChIInChI=1S/C19H22N2O4S2/c1-25-12-5-10-20-19(22)15-8-9-18-17(14-15)21(11-13-26-18)27(23,24)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3,(H,20,22)
InChIKeyZYZSCQTWYTZZPJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.75
Rot. Bonds7

About 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide

4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide (PubChem CID 25234222) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
PubChem CID25234222
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
SMILESCOCCCNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCS2
InChIInChI=1S/C19H22N2O4S2/c1-25-12-5-10-20-19(22)15-8-9-18-17(14-15)21(11-13-26-18)27(23,24)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3,(H,20,22)
InChIKeyZYZSCQTWYTZZPJ-UHFFFAOYSA-N
XLogP2.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25234292
4-ethyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876387
4-benzyl-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6620033
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
N,4-dibenzyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6622632
3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
4-benzyl-N-[2-(4-ethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876252
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
3-(benzenesulfonamido)-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 55408119
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876365
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide (CID 25234222) is 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide is COCCCNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCS2.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZYZSCQTWYTZZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-25-12-5-10-20-19(22)15-8-9-18-17(14-15)21(11-13-26-18)27(23,24)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3,(H,20,22).
What are the key properties of 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide?
4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 25234222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).