N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide

C20H28N2O4S — CID 22561355

IUPACN-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide
SMILESCC(C)C(NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CC2CC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-15(2)19(22-27(3,24)25)20(23)21-13-12-17-8-10-18(11-9-17)26-14-4-5-16-6-7-16/h8-11,15-16,19,22H,6-7,12-14H2,1-3H3,(H,21,23)
InChIKeyUXIHVHUCDMOJIN-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.71
Rot. Bonds9

About N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide

N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide (PubChem CID 22561355) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide
PubChem CID22561355
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide
SMILESCC(C)C(NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CC2CC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-15(2)19(22-27(3,24)25)20(23)21-13-12-17-8-10-18(11-9-17)26-14-4-5-16-6-7-16/h8-11,15-16,19,22H,6-7,12-14H2,1-3H3,(H,21,23)
InChIKeyUXIHVHUCDMOJIN-UHFFFAOYSA-N
XLogP1.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
3-cyclopentyl-2-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 86950147
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
N-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51101426
N-[2-(4-fluorophenyl)ethyl]-2-(methanesulfonamido)propanamide
CID 47403939
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 41312555
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137229
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
2-chloro-N-[1-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55894078
(2R)-2-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]propanamide
CID 119299388

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide?
The IUPAC name of N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide (CID 22561355) is N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide.
What is the SMILES notation for N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide?
The canonical SMILES for N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide is CC(C)C(NS(C)(=O)=O)C(=O)NCCc1ccc(OCC#CC2CC2)cc1.
What is the InChIKey of N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide?
The InChIKey is UXIHVHUCDMOJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15(2)19(22-27(3,24)25)20(23)21-13-12-17-8-10-18(11-9-17)26-14-4-5-16-6-7-16/h8-11,15-16,19,22H,6-7,12-14H2,1-3H3,(H,21,23).
What are the key properties of N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide?
N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide has a molecular weight of 392.52 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyclopropylprop-2-ynoxy)phenyl]ethyl]-2-(methanesulfonamido)-3-methylbutanamide is sourced from PubChem (CID 22561355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).