benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide

C26H31N3O2S — CID 142474770

IUPACbenzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide
SMILESCC(C)(C)NSc1ccc(NC(=O)CCc2ccccc2)cc1.NC(=O)c1ccccc1
InChIInChI=1S/C19H24N2OS.C7H7NO/c1-19(2,3)21-23-17-12-10-16(11-13-17)20-18(22)14-9-15-7-5-4-6-8-15;8-7(9)6-4-2-1-3-5-6/h4-8,10-13,21H,9,14H2,1-3H3,(H,20,22);1-5H,(H2,8,9)
InChIKeyNXQVSPWBTZANAZ-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.44
Rot. Bonds7

About benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide

benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide (PubChem CID 142474770) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound Namebenzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide
PubChem CID142474770
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Namebenzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide
SMILESCC(C)(C)NSc1ccc(NC(=O)CCc2ccccc2)cc1.NC(=O)c1ccccc1
InChIInChI=1S/C19H24N2OS.C7H7NO/c1-19(2,3)21-23-17-12-10-16(11-13-17)20-18(22)14-9-15-7-5-4-6-8-15;8-7(9)6-4-2-1-3-5-6/h4-8,10-13,21H,9,14H2,1-3H3,(H,20,22);1-5H,(H2,8,9)
InChIKeyNXQVSPWBTZANAZ-UHFFFAOYSA-N
XLogP5.44
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide?
The IUPAC name of benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide (CID 142474770) is benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide.
What is the SMILES notation for benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide?
The canonical SMILES for benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide is CC(C)(C)NSc1ccc(NC(=O)CCc2ccccc2)cc1.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide?
The InChIKey is NXQVSPWBTZANAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS.C7H7NO/c1-19(2,3)21-23-17-12-10-16(11-13-17)20-18(22)14-9-15-7-5-4-6-8-15;8-7(9)6-4-2-1-3-5-6/h4-8,10-13,21H,9,14H2,1-3H3,(H,20,22);1-5H,(H2,8,9).
What are the key properties of benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide?
benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide has a molecular weight of 449.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 142474770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).