3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C25H23N3O6S3 — CID 4850525

IUPAC3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C25H23N3O6S3/c1-4-14-28(21-10-5-6-11-22(21)34-2)37(32,33)19-9-7-8-17(15-19)24(29)27-25-26-20-13-12-18(36(3,30)31)16-23(20)35-25/h4-13,15-16H,1,14H2,2-3H3,(H,26,27,29)
InChIKeyJTFUIKVUKNKYGE-UHFFFAOYSA-N
MW557.68 g/mol
LogP4.34
Rot. Bonds9

About 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4850525) has the molecular formula C25H23N3O6S3 and a molecular weight of 557.68 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4850525
Molecular FormulaC25H23N3O6S3
Molecular Weight557.68 g/mol
Exact Mass557.07
IUPAC Name3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C25H23N3O6S3/c1-4-14-28(21-10-5-6-11-22(21)34-2)37(32,33)19-9-7-8-17(15-19)24(29)27-25-26-20-13-12-18(36(3,30)31)16-23(20)35-25/h4-13,15-16H,1,14H2,2-3H3,(H,26,27,29)
InChIKeyJTFUIKVUKNKYGE-UHFFFAOYSA-N
XLogP4.34
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,4-dimethoxybenzamide
CID 3399066
N-(2-methoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2082409
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 47086370
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 3660140
N-(5-chloro-2-methoxyphenyl)-3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 26095075
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 5108895
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 3476307
2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2673164
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35983340
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 4850525) is 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1.
What is the InChIKey of 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JTFUIKVUKNKYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S3/c1-4-14-28(21-10-5-6-11-22(21)34-2)37(32,33)19-9-7-8-17(15-19)24(29)27-25-26-20-13-12-18(36(3,30)31)16-23(20)35-25/h4-13,15-16H,1,14H2,2-3H3,(H,26,27,29).
What are the key properties of 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 557.68 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4850525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).