3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide

C21H25N3O3S2 — CID 52799360

IUPAC3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2CN2CCSCC2)c1
InChIInChI=1S/C21H25N3O3S2/c1-2-10-22-29(26,27)19-8-5-7-17(15-19)21(25)23-20-9-4-3-6-18(20)16-24-11-13-28-14-12-24/h2-9,15,22H,1,10-14,16H2,(H,23,25)
InChIKeyDENOPOALSLGSNZ-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.95
Rot. Bonds8

About 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide

3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 52799360) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
PubChem CID52799360
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2CN2CCSCC2)c1
InChIInChI=1S/C21H25N3O3S2/c1-2-10-22-29(26,27)19-8-5-7-17(15-19)21(25)23-20-9-4-3-6-18(20)16-24-11-13-28-14-12-24/h2-9,15,22H,1,10-14,16H2,(H,23,25)
InChIKeyDENOPOALSLGSNZ-UHFFFAOYSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 31263349
3-(prop-2-enylsulfamoyl)-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 30497083
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 46442928
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55951606
3-(prop-2-enylsulfamoyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109062412
3-(4-acetylpiperazine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 109062386
N-(3-methylsulfonylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9071953
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
3-(cyclopropylmethylsulfamoyl)-N-[2-(ethylaminomethyl)phenyl]benzamide;hydrochloride
CID 119440447
N-(cyclopropylmethyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 46541925
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
2-bromo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49005061

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide (CID 52799360) is 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide is C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2CN2CCSCC2)c1.
What is the InChIKey of 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
The InChIKey is DENOPOALSLGSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-2-10-22-29(26,27)19-8-5-7-17(15-19)21(25)23-20-9-4-3-6-18(20)16-24-11-13-28-14-12-24/h2-9,15,22H,1,10-14,16H2,(H,23,25).
What are the key properties of 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide?
3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 431.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylsulfamoyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 52799360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).