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

C22H33N3O5S — CID 3206886

IUPACN-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)cc1
InChIInChI=1S/C22H33N3O5S/c1-17-9-11-20(12-10-17)31(28,29)23-14-22(27)25(15-19-8-5-13-30-19)16-21(26)24-18-6-3-2-4-7-18/h9-12,18-19,23H,2-8,13-16H2,1H3,(H,24,26)
InChIKeyRSNVGVNWRIUWRT-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.73
Rot. Bonds9

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

N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3206886) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3206886
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC NameN-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)cc1
InChIInChI=1S/C22H33N3O5S/c1-17-9-11-20(12-10-17)31(28,29)23-14-22(27)25(15-19-8-5-13-30-19)16-21(26)24-18-6-3-2-4-7-18/h9-12,18-19,23H,2-8,13-16H2,1H3,(H,24,26)
InChIKeyRSNVGVNWRIUWRT-UHFFFAOYSA-N
XLogP1.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (CID 3206886) is N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)CC2CCCO2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RSNVGVNWRIUWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-17-9-11-20(12-10-17)31(28,29)23-14-22(27)25(15-19-8-5-13-30-19)16-21(26)24-18-6-3-2-4-7-18/h9-12,18-19,23H,2-8,13-16H2,1H3,(H,24,26).
What are the key properties of N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 451.59 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3206886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).