2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide

C21H31N3O6S — CID 3206893

IUPAC2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)CC2CCCO2)cc1
InChIInChI=1S/C21H31N3O6S/c1-16-6-8-19(9-7-16)31(27,28)23-13-21(26)24(14-18-5-3-11-30-18)15-20(25)22-12-17-4-2-10-29-17/h6-9,17-18,23H,2-5,10-15H2,1H3,(H,22,25)
InChIKeyHPWRFZBIHNQIIZ-UHFFFAOYSA-N
MW453.56 g/mol
LogP0.58
Rot. Bonds10

About 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide

2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide (PubChem CID 3206893) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
PubChem CID3206893
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)CC2CCCO2)cc1
InChIInChI=1S/C21H31N3O6S/c1-16-6-8-19(9-7-16)31(27,28)23-13-21(26)24(14-18-5-3-11-30-18)15-20(25)22-12-17-4-2-10-29-17/h6-9,17-18,23H,2-5,10-15H2,1H3,(H,22,25)
InChIKeyHPWRFZBIHNQIIZ-UHFFFAOYSA-N
XLogP0.58
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide (CID 3206893) is 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)CC2CCCO2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
The InChIKey is HPWRFZBIHNQIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-16-6-8-19(9-7-16)31(27,28)23-13-21(26)24(14-18-5-3-11-30-18)15-20(25)22-12-17-4-2-10-29-17/h6-9,17-18,23H,2-5,10-15H2,1H3,(H,22,25).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide?
2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide has a molecular weight of 453.56 g/mol, XLogP of 0.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide is sourced from PubChem (CID 3206893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).