N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide

C17H16N2O4S3 — CID 3760343

IUPACN-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4S3/c20-26(21,19-12-6-7-14-15(10-12)23-11-22-14)9-3-8-24-17-18-13-4-1-2-5-16(13)25-17/h1-2,4-7,10,19H,3,8-9,11H2
InChIKeyQRDOCKIZMQRAFO-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.95
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide

N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide (PubChem CID 3760343) has the molecular formula C17H16N2O4S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
PubChem CID3760343
Molecular FormulaC17H16N2O4S3
Molecular Weight408.53 g/mol
Exact Mass408.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
SMILESO=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4S3/c20-26(21,19-12-6-7-14-15(10-12)23-11-22-14)9-3-8-24-17-18-13-4-1-2-5-16(13)25-17/h1-2,4-7,10,19H,3,8-9,11H2
InChIKeyQRDOCKIZMQRAFO-UHFFFAOYSA-N
XLogP3.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxyphenyl)propane-1-sulfonamide
CID 3444074
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(difluoromethoxy)phenyl]propane-1-sulfonamide
CID 3869165
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
CID 16551505
1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol
CID 59286535
4-[(6-methoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)butane-1-sulfonamide
CID 18002984
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 26909147
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylsulfanyl)-N-(4-hydroperoxyphenyl)methanesulfonamide
CID 170858840
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484
N-(1,3-benzodioxol-5-yl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605436
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
CID 24635745

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide (CID 3760343) is N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide is O=S(=O)(CCCSc1nc2ccccc2s1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide?
The InChIKey is QRDOCKIZMQRAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S3/c20-26(21,19-12-6-7-14-15(10-12)23-11-22-14)9-3-8-24-17-18-13-4-1-2-5-16(13)25-17/h1-2,4-7,10,19H,3,8-9,11H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide?
N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide has a molecular weight of 408.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide is sourced from PubChem (CID 3760343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).