N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide

C21H29NO5S — CID 58764030

IUPACN-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H29NO5S/c1-3-16-12-15(8-9-19(16)22-28(2,25)26)10-11-21(17-6-4-5-7-17)14-18(23)13-20(24)27-21/h8-9,12,17,22H,3-7,10-11,13-14H2,1-2H3
InChIKeyIDABZXWSPLBAPE-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.39
Rot. Bonds7

About N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide

N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide (PubChem CID 58764030) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide
PubChem CID58764030
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC NameN-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)ccc1NS(C)(=O)=O
InChIInChI=1S/C21H29NO5S/c1-3-16-12-15(8-9-19(16)22-28(2,25)26)10-11-21(17-6-4-5-7-17)14-18(23)13-20(24)27-21/h8-9,12,17,22H,3-7,10-11,13-14H2,1-2H3
InChIKeyIDABZXWSPLBAPE-UHFFFAOYSA-N
XLogP3.39
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide (CID 58764030) is N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide is CCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide?
The InChIKey is IDABZXWSPLBAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-3-16-12-15(8-9-19(16)22-28(2,25)26)10-11-21(17-6-4-5-7-17)14-18(23)13-20(24)27-21/h8-9,12,17,22H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide?
N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide has a molecular weight of 407.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenyl]methanesulfonamide is sourced from PubChem (CID 58764030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).