2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide

C17H24N4O6S3 — CID 90031623

IUPAC2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)CS(=O)(=O)CCN1CCOCC1c1nc2ccccc2s1
InChIInChI=1S/C17H24N4O6S3/c18-30(25,26)9-5-19-16(22)12-29(23,24)10-7-21-6-8-27-11-14(21)17-20-13-3-1-2-4-15(13)28-17/h1-4,14H,5-12H2,(H,19,22)(H2,18,25,26)
InChIKeyJPSUSFVVFXDGHZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP-0.51
Rot. Bonds9

About 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide

2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 90031623) has the molecular formula C17H24N4O6S3 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide
PubChem CID90031623
Molecular FormulaC17H24N4O6S3
Molecular Weight476.60 g/mol
Exact Mass476.09
IUPAC Name2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide
SMILESNS(=O)(=O)CCNC(=O)CS(=O)(=O)CCN1CCOCC1c1nc2ccccc2s1
InChIInChI=1S/C17H24N4O6S3/c18-30(25,26)9-5-19-16(22)12-29(23,24)10-7-21-6-8-27-11-14(21)17-20-13-3-1-2-4-15(13)28-17/h1-4,14H,5-12H2,(H,19,22)(H2,18,25,26)
InChIKeyJPSUSFVVFXDGHZ-UHFFFAOYSA-N
XLogP-0.51
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-(4,4,4-trifluorobutylsulfonyl)morpholine
CID 167833230
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-propylsulfonylacetamide
CID 86832012
4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]morpholine-3-carboxamide
CID 126833697
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide
CID 78817131
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 3223483
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-sulfamoylphenyl)propanamide
CID 78830213
[(3S)-3-(1,3-benzothiazol-2-yl)morpholin-4-yl]-(4-chloro-1,5-dimethylpyrazol-3-yl)methanone
CID 129347706
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 78788035

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide (CID 90031623) is 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide.
What is the SMILES notation for 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide is NS(=O)(=O)CCNC(=O)CS(=O)(=O)CCN1CCOCC1c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
The InChIKey is JPSUSFVVFXDGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6S3/c18-30(25,26)9-5-19-16(22)12-29(23,24)10-7-21-6-8-27-11-14(21)17-20-13-3-1-2-4-15(13)28-17/h1-4,14H,5-12H2,(H,19,22)(H2,18,25,26).
What are the key properties of 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide?
2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 476.60 g/mol, XLogP of -0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-benzothiazol-2-yl)morpholin-4-yl]ethylsulfonyl]-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 90031623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).