2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide

C23H35N3O6S — CID 3207199

IUPAC2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)C(C(=O)NCC1CCCO1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35N3O6S/c1-17(2)22(23(28)24-14-18-8-6-12-31-18)26(16-19-9-7-13-32-19)21(27)15-25-33(29,30)20-10-4-3-5-11-20/h3-5,10-11,17-19,22,25H,6-9,12-16H2,1-2H3,(H,24,28)
InChIKeyZKWUHNRMXDBFIR-UHFFFAOYSA-N
MW481.62 g/mol
LogP1.29
Rot. Bonds11

About 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide

2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 3207199) has the molecular formula C23H35N3O6S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID3207199
Molecular FormulaC23H35N3O6S
Molecular Weight481.62 g/mol
Exact Mass481.22
IUPAC Name2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCC(C)C(C(=O)NCC1CCCO1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H35N3O6S/c1-17(2)22(23(28)24-14-18-8-6-12-31-18)26(16-19-9-7-13-32-19)21(27)15-25-33(29,30)20-10-4-3-5-11-20/h3-5,10-11,17-19,22,25H,6-9,12-16H2,1-2H3,(H,24,28)
InChIKeyZKWUHNRMXDBFIR-UHFFFAOYSA-N
XLogP1.29
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide (CID 3207199) is 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide is CC(C)C(C(=O)NCC1CCCO1)N(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is ZKWUHNRMXDBFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6S/c1-17(2)22(23(28)24-14-18-8-6-12-31-18)26(16-19-9-7-13-32-19)21(27)15-25-33(29,30)20-10-4-3-5-11-20/h3-5,10-11,17-19,22,25H,6-9,12-16H2,1-2H3,(H,24,28).
What are the key properties of 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide?
2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 481.62 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonamido)acetyl]-(oxolan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 3207199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).