N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide

C23H29N3O5S — CID 645519

IUPACN-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)CC2CCCO2)cc1
InChIInChI=1S/C23H29N3O5S/c1-18-9-11-21(12-10-18)32(29,30)25-15-23(28)26(16-20-8-5-13-31-20)17-22(27)24-14-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,25H,5,8,13-17H2,1H3,(H,24,27)
InChIKeyZDOBXGXCTRHVNK-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.60
Rot. Bonds10

About N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide

N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 645519) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID645519
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)CC2CCCO2)cc1
InChIInChI=1S/C23H29N3O5S/c1-18-9-11-21(12-10-18)32(29,30)25-15-23(28)26(16-20-8-5-13-31-20)17-22(27)24-14-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,25H,5,8,13-17H2,1H3,(H,24,27)
InChIKeyZDOBXGXCTRHVNK-UHFFFAOYSA-N
XLogP1.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (CID 645519) is N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccccc2)CC2CCCO2)cc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZDOBXGXCTRHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-18-9-11-21(12-10-18)32(29,30)25-15-23(28)26(16-20-8-5-13-31-20)17-22(27)24-14-19-6-3-2-4-7-19/h2-4,6-7,9-12,20,25H,5,8,13-17H2,1H3,(H,24,27).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 459.57 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 645519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).