3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

C26H28N4O3S — CID 17482321

IUPAC3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C26H28N4O3S/c1-2-15-30(23-10-4-3-5-11-23)34(32,33)24-12-8-9-22(19-24)26(31)28-20-21-13-14-27-25(18-21)29-16-6-7-17-29/h2-5,8-14,18-19H,1,6-7,15-17,20H2,(H,28,31)
InChIKeyRWPCQJLOVOPKQZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.99
Rot. Bonds9

About 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide

3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (PubChem CID 17482321) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
PubChem CID17482321
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C26H28N4O3S/c1-2-15-30(23-10-4-3-5-11-23)34(32,33)24-12-8-9-22(19-24)26(31)28-20-21-13-14-27-25(18-21)29-16-6-7-17-29/h2-5,8-14,18-19H,1,6-7,15-17,20H2,(H,28,31)
InChIKeyRWPCQJLOVOPKQZ-UHFFFAOYSA-N
XLogP3.99
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide (CID 17482321) is 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccnc(N3CCCC3)c2)c1.
What is the InChIKey of 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
The InChIKey is RWPCQJLOVOPKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-2-15-30(23-10-4-3-5-11-23)34(32,33)24-12-8-9-22(19-24)26(31)28-20-21-13-14-27-25(18-21)29-16-6-7-17-29/h2-5,8-14,18-19H,1,6-7,15-17,20H2,(H,28,31).
What are the key properties of 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide?
3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide has a molecular weight of 476.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 17482321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).