3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide

C20H21N3O3S — CID 55813841

IUPAC3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCCC3)c2)c1
InChIInChI=1S/C20H21N3O3S/c1-2-11-21-27(25,26)19-10-5-7-16(14-19)20(24)22-17-8-6-9-18(15-17)23-12-3-4-13-23/h1,5-10,14-15,21H,3-4,11-13H2,(H,22,24)
InChIKeyFVVWGELUROTVQY-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.45
Rot. Bonds6

About 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide

3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 55813841) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
PubChem CID55813841
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCCC3)c2)c1
InChIInChI=1S/C20H21N3O3S/c1-2-11-21-27(25,26)19-10-5-7-16(14-19)20(24)22-17-8-6-9-18(15-17)23-12-3-4-13-23/h1,5-10,14-15,21H,3-4,11-13H2,(H,22,24)
InChIKeyFVVWGELUROTVQY-UHFFFAOYSA-N
XLogP2.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46533294
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55855583
ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711478
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55811955
4-(prop-2-enylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813935
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960227
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960229
N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide (CID 55813841) is 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCCC3)c2)c1.
What is the InChIKey of 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is FVVWGELUROTVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-11-21-27(25,26)19-10-5-7-16(14-19)20(24)22-17-8-6-9-18(15-17)23-12-3-4-13-23/h1,5-10,14-15,21H,3-4,11-13H2,(H,22,24).
What are the key properties of 3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide?
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 383.47 g/mol, XLogP of 2.45, 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-(3-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 55813841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).