3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide

C21H21N3O4S — CID 46533294

IUPAC3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H21N3O4S/c1-2-12-22-29(27,28)19-7-5-6-17(15-19)20(25)23-18-10-8-16(9-11-18)21(26)24-13-3-4-14-24/h1,5-11,15,22H,3-4,12-14H2,(H,23,25)
InChIKeyVFTGCWVQMRZXSF-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.09
Rot. Bonds6

About 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide

3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 46533294) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID46533294
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H21N3O4S/c1-2-12-22-29(27,28)19-7-5-6-17(15-19)20(25)23-18-10-8-16(9-11-18)21(26)24-13-3-4-14-24/h1,5-11,15,22H,3-4,12-14H2,(H,23,25)
InChIKeyVFTGCWVQMRZXSF-UHFFFAOYSA-N
XLogP2.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55855583
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841
N-[4-(propylcarbamoyl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55948886
4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55993376
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55767178

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 46533294) is 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is VFTGCWVQMRZXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-12-22-29(27,28)19-7-5-6-17(15-19)20(25)23-18-10-8-16(9-11-18)21(26)24-13-3-4-14-24/h1,5-11,15,22H,3-4,12-14H2,(H,23,25).
What are the key properties of 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 46533294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).