2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide

C20H24N2O4S — CID 17310177

IUPAC2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)22-19(24)16-11-7-8-12-17(16)21-18(23)13-14-27(25,26)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXNNKSWVNAUFHJE-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.02
Rot. Bonds6

About 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide

2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide (PubChem CID 17310177) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide
PubChem CID17310177
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4S/c1-20(2,3)22-19(24)16-11-7-8-12-17(16)21-18(23)13-14-27(25,26)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXNNKSWVNAUFHJE-UHFFFAOYSA-N
XLogP3.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide?
The IUPAC name of 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide (CID 17310177) is 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide?
The canonical SMILES for 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide?
The InChIKey is XNNKSWVNAUFHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-20(2,3)22-19(24)16-11-7-8-12-17(16)21-18(23)13-14-27(25,26)15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide?
2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide has a molecular weight of 388.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propanoylamino]-N-tert-butylbenzamide is sourced from PubChem (CID 17310177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).