2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide

C55H59N7O13S7 — CID 157372129

IUPAC2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
SMILESCCOC(=O)C(c1nc2ccc(-c3ccccc3)cc2s1)S(C)(=O)=O.CCOC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1.NCCS(N)(=O)=O
InChIInChI=1S/C18H19N3O5S3.C18H17NO4S2.C17H15NO2S.C2H8N2O2S/c1-28(23,24)16(17(22)20-9-10-29(19,25)26)18-21-14-8-7-13(11-15(14)27-18)12-5-3-2-4-6-12;1-3-23-18(20)16(25(2,21)22)17-19-14-10-9-13(11-15(14)24-17)12-7-5-4-6-8-12;1-2-20-17(19)11-16-18-14-9-8-13(10-15(14)21-16)12-6-4-3-5-7-12;3-1-2-7(4,5)6/h2-8,11,16H,9-10H2,1H3,(H,20,22)(H2,19,25,26);4-11,16H,3H2,1-2H3;3-10H,2,11H2,1H3;1-3H2,(H2,4,5,6)
InChIKeyBJWSXWWBLMNYKP-UHFFFAOYSA-N
MW1250.58 g/mol
LogP7.37
Rot. Bonds18

About 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide

2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide (PubChem CID 157372129) has the molecular formula C55H59N7O13S7 and a molecular weight of 1250.58 g/mol. Its IUPAC name is 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

Compound Name2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
PubChem CID157372129
Molecular FormulaC55H59N7O13S7
Molecular Weight1250.58 g/mol
Exact Mass1249.22
IUPAC Name2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide
SMILESCCOC(=O)C(c1nc2ccc(-c3ccccc3)cc2s1)S(C)(=O)=O.CCOC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1.NCCS(N)(=O)=O
InChIInChI=1S/C18H19N3O5S3.C18H17NO4S2.C17H15NO2S.C2H8N2O2S/c1-28(23,24)16(17(22)20-9-10-29(19,25)26)18-21-14-8-7-13(11-15(14)27-18)12-5-3-2-4-6-12;1-3-23-18(20)16(25(2,21)22)17-19-14-10-9-13(11-15(14)24-17)12-7-5-4-6-8-12;1-2-20-17(19)11-16-18-14-9-8-13(10-15(14)21-16)12-6-4-3-5-7-12;3-1-2-7(4,5)6/h2-8,11,16H,9-10H2,1H3,(H,20,22)(H2,19,25,26);4-11,16H,3H2,1-2H3;3-10H,2,11H2,1H3;1-3H2,(H2,4,5,6)
InChIKeyBJWSXWWBLMNYKP-UHFFFAOYSA-N
XLogP7.37
TPSA334.99 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.58
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide with MolForge

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Related Compounds

2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 147887786
2-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;2-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide;2-[6-[4-(3,3-dimethylbutanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide;[4-(3,3-dimethylbutanoyl)phenyl]boronic acid
CID 160515290
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
2-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)propanamide
CID 144557165
2-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfonyl]-N-(2-sulfamoylethyl)acetamide
CID 123822474
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
CID 58470748
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide?
The IUPAC name of 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide (CID 157372129) is 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide.
What is the SMILES notation for 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide?
The canonical SMILES for 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide is CCOC(=O)C(c1nc2ccc(-c3ccccc3)cc2s1)S(C)(=O)=O.CCOC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1.NCCS(N)(=O)=O.
What is the InChIKey of 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide?
The InChIKey is BJWSXWWBLMNYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S3.C18H17NO4S2.C17H15NO2S.C2H8N2O2S/c1-28(23,24)16(17(22)20-9-10-29(19,25)26)18-21-14-8-7-13(11-15(14)27-18)12-5-3-2-4-6-12;1-3-23-18(20)16(25(2,21)22)17-19-14-10-9-13(11-15(14)24-17)12-7-5-4-6-8-12;1-2-20-17(19)11-16-18-14-9-8-13(10-15(14)21-16)12-6-4-3-5-7-12;3-1-2-7(4,5)6/h2-8,11,16H,9-10H2,1H3,(H,20,22)(H2,19,25,26);4-11,16H,3H2,1-2H3;3-10H,2,11H2,1H3;1-3H2,(H2,4,5,6).
What are the key properties of 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide?
2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide has a molecular weight of 1250.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonamide;ethyl 2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;ethyl 2-(6-phenyl-1,3-benzothiazol-2-yl)acetate;2-methylsulfonyl-2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 157372129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).