N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide

C26H25N5O3S — CID 130431495

IUPACN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C26H25N5O3S/c32-25(23-13-11-21(12-14-23)18-30-26-27-15-4-16-28-26)29-17-20-7-9-22(10-8-20)19-31-35(33,34)24-5-2-1-3-6-24/h1-16,31H,17-19H2,(H,29,32)(H,27,28,30)
InChIKeyHUQOETRKURBNGA-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.50
Rot. Bonds10

About N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide

N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide (PubChem CID 130431495) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
PubChem CID130431495
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc(CNc2ncccn2)cc1
InChIInChI=1S/C26H25N5O3S/c32-25(23-13-11-21(12-14-23)18-30-26-27-15-4-16-28-26)29-17-20-7-9-22(10-8-20)19-31-35(33,34)24-5-2-1-3-6-24/h1-16,31H,17-19H2,(H,29,32)(H,27,28,30)
InChIKeyHUQOETRKURBNGA-UHFFFAOYSA-N
XLogP3.50
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The IUPAC name of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide (CID 130431495) is N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide.
What is the SMILES notation for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The canonical SMILES for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2)cc1)c1ccc(CNc2ncccn2)cc1.
What is the InChIKey of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide?
The InChIKey is HUQOETRKURBNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c32-25(23-13-11-21(12-14-23)18-30-26-27-15-4-16-28-26)29-17-20-7-9-22(10-8-20)19-31-35(33,34)24-5-2-1-3-6-24/h1-16,31H,17-19H2,(H,29,32)(H,27,28,30).
What are the key properties of N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide?
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide has a molecular weight of 487.59 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide is sourced from PubChem (CID 130431495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).